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MAYBRIDGE-ZINC00141326

 MMsINC code: MMs02139583
Type: Neutral
Formula: C11H12N2O
SMILES:   O(C)c1ccc(cc1)-c1c[nH]nc1C
InChI:   InChI=1/C11H12N2O/c1-8-11(7-12-13-8)9-3-5-10(14-2)6-4-9/h3-7H,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.23 g/mol  logS: -2.61107  SlogP: 2.39372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654154  Sterimol/B1: 2.14908  Sterimol/B2: 2.17534  Sterimol/B3: 3.46625
  Sterimol/B4: 5.99933  Sterimol/L: 13.0867 
 
 Surface and Volume Properties
  Accessible surface: 396.332  Positive charged surface: 262.589  Negative charged surface: 133.744  Volume: 191
  Hydrophobic surface: 301.805  Hydrophilic surface: 94.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.