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ASINEX-ZINC05000141

 MMsINC code: MMs00429154
Type: Neutral
Formula: C8H10N2O
SMILES:   O=Cc1cccnc1N(C)C
InChI:   InChI=1/C8H10N2O/c1-10(2)8-7(6-11)4-3-5-9-8/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.181 g/mol  logS: -0.37152  SlogP: 0.9601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202902  Sterimol/B1: 2.41262  Sterimol/B2: 3.98133  Sterimol/B3: 4.70711
  Sterimol/B4: 5.23226  Sterimol/L: 9.66044 
 
 Surface and Volume Properties
  Accessible surface: 340.076  Positive charged surface: 268.804  Negative charged surface: 71.272  Volume: 152.625
  Hydrophobic surface: 278.195  Hydrophilic surface: 61.881
 
 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.