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ASINEX-ZINC04384474

 MMsINC code: MMs00329219
Type: Neutral
Formula: C11H12N2O2
SMILES:   OC(=O)CCc1cc2nc([nH]c2cc1)C
InChI:   InChI=1/C11H12N2O2/c1-7-12-9-4-2-8(3-5-11(14)15)6-10(9)13-7/h2,4,6H,3,5H2,1H3,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.229 g/mol  logS: -1.70966  SlogP: 1.88849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438413  Sterimol/B1: 2.52608  Sterimol/B2: 2.79598  Sterimol/B3: 3.17448
  Sterimol/B4: 5.42384  Sterimol/L: 14.524 
 
 Surface and Volume Properties
  Accessible surface: 423.044  Positive charged surface: 264.437  Negative charged surface: 158.607  Volume: 196.625
  Hydrophobic surface: 276.356  Hydrophilic surface: 146.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00329220
ASINEX-ZINC04384474