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NCID-ZINC05393018

 MMsINC code: MMs02458550
Type: Neutral
Formula: C17H19N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(Nc3ccc(cc3)C)c2nc1
InChI:   InChI=1/C17H19N5O4/c1-9-2-4-10(5-3-9)21-15-12-16(19-7-18-15)22(8-20-12)17-14(25)13(24)11(6-23)26-17/h2-5,7-8,11,13-14,17,23-25H,6H2,1H3,(H,18,19,21)/t11-,13+,14+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.37 g/mol  logS: -3.33604  SlogP: 0.58532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324425  Sterimol/B1: 3.16064  Sterimol/B2: 3.34691  Sterimol/B3: 4.24679
  Sterimol/B4: 4.58298  Sterimol/L: 18.2458 
 
 Surface and Volume Properties
  Accessible surface: 601.967  Positive charged surface: 425.099  Negative charged surface: 176.868  Volume: 318.75
  Hydrophobic surface: 364.251  Hydrophilic surface: 237.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02458551
NCID-ZINC05393018