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NCID-ZINC01675774

 MMsINC code: MMs02311058
Type: Neutral
Formula: C9H12N2O
SMILES:   O=CNNc1cc(ccc1C)C
InChI:   InChI=1/C9H12N2O/c1-7-3-4-8(2)9(5-7)11-10-6-12/h3-6,11H,1-2H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=55.3442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.208 g/mol  logS: -1.81493  SlogP: 1.37634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239525  Sterimol/B1: 2.51215  Sterimol/B2: 2.51424  Sterimol/B3: 2.63256
  Sterimol/B4: 6.80275  Sterimol/L: 10.9799 
 
 Surface and Volume Properties
  Accessible surface: 377.762  Positive charged surface: 228.307  Negative charged surface: 149.454  Volume: 170.125
  Hydrophobic surface: 276.78  Hydrophilic surface: 100.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.