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ASINEX-ZINC03884640

 MMsINC code: MMs00291849
Type: Neutral
Formula: C10H8N2O3
SMILES:   OC(=O)c1ccc(NC(=O)CC#N)cc1
InChI:   InChI=1/C10H8N2O3/c11-6-5-9(13)12-8-3-1-7(2-4-8)10(14)15/h1-4H,5H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.9088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.185 g/mol  logS: -1.81566  SlogP: 1.23698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198507  Sterimol/B1: 2.34681  Sterimol/B2: 2.51448  Sterimol/B3: 3.11483
  Sterimol/B4: 5.16587  Sterimol/L: 14.4141 
 
 Surface and Volume Properties
  Accessible surface: 406.043  Positive charged surface: 227.388  Negative charged surface: 178.655  Volume: 183.875
  Hydrophobic surface: 184.751  Hydrophilic surface: 221.292
 
 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


MMs00291850
ASINEX-ZINC03884640