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CHEMDIV-ZINC00525180

 MMsINC code: MMs00854519
Type: Neutral
Formula: C11H12N2O
SMILES:   OC(c1ccccc1)c1ncn(c1)C
InChI:   InChI=1/C11H12N2O/c1-13-7-10(12-8-13)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)=45.2717 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: 0.15087  Sterimol/B1: 2.77075  Sterimol/B2: 3.48031  Sterimol/B3: 4.08464
  Sterimol/B4: 4.5383  Sterimol/L: 12.5668 
 
 Surface and Volume Properties
  Accessible surface: 404.999  Positive charged surface: 278.27  Negative charged surface: 126.729  Volume: 190.25
  Hydrophobic surface: 340.526  Hydrophilic surface: 64.473
 
 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.