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ASINEX-ZINC06678094

 MMsINC code: MMs00442482
Type: Neutral
Formula: C10H8N2O2
SMILES:   OC(=O)c1nc2c(nc1C)cccc2
InChI:   InChI=1/C10H8N2O2/c1-6-9(10(13)14)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.186 g/mol  logS: -1.11979  SlogP: 1.63642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102424  Sterimol/B1: 2.10368  Sterimol/B2: 2.46763  Sterimol/B3: 2.5044
  Sterimol/B4: 5.99808  Sterimol/L: 11.3217 
 
 Surface and Volume Properties
  Accessible surface: 367.805  Positive charged surface: 217.1  Negative charged surface: 150.705  Volume: 171
  Hydrophobic surface: 237.189  Hydrophilic surface: 130.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00442483
ASINEX-ZINC06678094