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NCID-ZINC05759319

 MMsINC code: MMs02495322
Type: Neutral
Formula: C18H17N5O4
SMILES:   O1C(n2c3ncnc(NC(=O)c4ccccc4)c3nc2)C(O)C2OC2C1C
InChI:   InChI=1/C18H17N5O4/c1-9-13-14(27-13)12(24)18(26-9)23-8-21-11-15(19-7-20-16(11)23)22-17(25)10-5-3-2-4-6-10/h2-9,12-14,18,24H,1H3,(H,19,20,22,25)/t9-,12+,13-,14+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.365 g/mol  logS: -4.23556  SlogP: 1.2197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335865  Sterimol/B1: 2.27304  Sterimol/B2: 2.49018  Sterimol/B3: 5.04548
  Sterimol/B4: 7.30101  Sterimol/L: 18.648 
 
 Surface and Volume Properties
  Accessible surface: 608.575  Positive charged surface: 392.505  Negative charged surface: 216.07  Volume: 326.75
  Hydrophobic surface: 404.065  Hydrophilic surface: 204.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.