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ASINEX-ZINC05022405

 MMsINC code: MMs00438114
Type: Neutral
Formula: C12H10N4O2
SMILES:   O(C=1C(=O)N=C(NC=1C)NC#N)c1ccccc1
InChI:   InChI=1/C12H10N4O2/c1-8-10(18-9-5-3-2-4-6-9)11(17)16-12(15-8)14-7-13/h2-6H,1H3,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -3.06605  SlogP: 0.853384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08559  Sterimol/B1: 2.1995  Sterimol/B2: 2.85114  Sterimol/B3: 3.93066
  Sterimol/B4: 7.64129  Sterimol/L: 13.6969 
 
 Surface and Volume Properties
  Accessible surface: 452.218  Positive charged surface: 248.554  Negative charged surface: 203.663  Volume: 219.625
  Hydrophobic surface: 262.518  Hydrophilic surface: 189.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.