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ASINEX-ZINC00336350

 MMsINC code: MMs00120378
Type: Neutral
Formula: C11H10N2O
SMILES:   O=Cc1cn(nc1)-c1ccc(cc1)C
InChI:   InChI=1/C11H10N2O/c1-9-2-4-11(5-3-9)13-7-10(8-14)6-12-13/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.214 g/mol  logS: -2.01882  SlogP: 1.99322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0063171  Sterimol/B1: 2.10287  Sterimol/B2: 2.51226  Sterimol/B3: 3.43482
  Sterimol/B4: 4.0364  Sterimol/L: 13.8376 
 
 Surface and Volume Properties
  Accessible surface: 395.679  Positive charged surface: 223.615  Negative charged surface: 172.064  Volume: 184.75
  Hydrophobic surface: 301.283  Hydrophilic surface: 94.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.