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CHEMDIV-ZINC00246377

 MMsINC code: MMs00845773
Type: Neutral
Formula: C11H12N2O
SMILES:   OC(c1ccccc1)c1n(cnc1)C
InChI:   InChI=1/C11H12N2O/c1-13-8-12-7-10(13)11(14)9-5-3-2-4-6-9/h2-8,11,14H,1H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -1.57495  SlogP: 1.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164757  Sterimol/B1: 2.49898  Sterimol/B2: 3.4984  Sterimol/B3: 3.55604
  Sterimol/B4: 5.84496  Sterimol/L: 11.1294 
 
 Surface and Volume Properties
  Accessible surface: 384.718  Positive charged surface: 260.154  Negative charged surface: 124.563  Volume: 191.625
  Hydrophobic surface: 323.242  Hydrophilic surface: 61.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.