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NCID-ZINC05374001

 MMsINC code: MMs02456873
Type: Neutral
Formula: C19H23N7O4
SMILES:   O1C(Cn2c3ncnc(N)c3nc2)C(NC(=O)C(N)Cc2ccccc2)C(O)C1O
InChI:   InChI=1/C19H23N7O4/c20-11(6-10-4-2-1-3-5-10)18(28)25-13-12(30-19(29)15(13)27)7-26-9-24-14-16(21)22-8-23-17(14)26/h1-5,8-9,11-13,15,19,27,29H,6-7,20H2,(H,25,28)(H2,21,22,23)/t11-,12-,13-,15+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.438 g/mol  logS: -2.85852  SlogP: -1.19223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642575  Sterimol/B1: 2.96335  Sterimol/B2: 3.04727  Sterimol/B3: 5.08707
  Sterimol/B4: 7.86817  Sterimol/L: 19.552 
 
 Surface and Volume Properties
  Accessible surface: 688.053  Positive charged surface: 491.278  Negative charged surface: 196.775  Volume: 373
  Hydrophobic surface: 365.4  Hydrophilic surface: 322.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02456874
NCID-ZINC05374001