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ASINEX-ZINC04945062

 MMsINC code: MMs00409998
Type: Neutral
Formula: C13H13N3O2
SMILES:   OC(=O)c1cc(Nc2nc(nc(c2)C)C)ccc1
InChI:   InChI=1/C13H13N3O2/c1-8-6-12(15-9(2)14-8)16-11-5-3-4-10(7-11)13(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -2.4944  SlogP: 2.53524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490276  Sterimol/B1: 2.57184  Sterimol/B2: 3.38598  Sterimol/B3: 4.30632
  Sterimol/B4: 5.27887  Sterimol/L: 13.3552 
 
 Surface and Volume Properties
  Accessible surface: 461.995  Positive charged surface: 290.309  Negative charged surface: 171.687  Volume: 232.125
  Hydrophobic surface: 326.137  Hydrophilic surface: 135.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00409999
ASINEX-ZINC04945062