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ACROSORGANICS-ZINC00036682

 MMsINC code: MMs00002900
Type: Neutral
Formula: C10H10N2O
SMILES:   O=C1Nc2c(N1C(C)=C)cccc2
InChI:   InChI=1/C10H10N2O/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)13/h3-6H,1H2,2H3,(H,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.203 g/mol  logS: -2.0697  SlogP: 2.5721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0933887  Sterimol/B1: 2.40192  Sterimol/B2: 4.08793  Sterimol/B3: 4.18544
  Sterimol/B4: 4.34942  Sterimol/L: 10.9427 
 
 Surface and Volume Properties
  Accessible surface: 369.575  Positive charged surface: 215.392  Negative charged surface: 154.183  Volume: 173.875
  Hydrophobic surface: 264.98  Hydrophilic surface: 104.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.