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ASINEX-ZINC03883026

 MMsINC code: MMs00291792
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)N
InChI:   InChI=1/C10H8N2O2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H2,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.97496  SlogP: 1.5152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000265514  Sterimol/B1: 2.10407  Sterimol/B2: 2.11605  Sterimol/B3: 4.32278
  Sterimol/B4: 5.31417  Sterimol/L: 10.4107 
 
 Surface and Volume Properties
  Accessible surface: 364.757  Positive charged surface: 212.803  Negative charged surface: 146.418  Volume: 170.875
  Hydrophobic surface: 181.618  Hydrophilic surface: 183.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00291793
ASINEX-ZINC03883026