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NCID-ZINC01645001

 MMsINC code: MMs02285989
Type: Neutral
Formula: C7H10N2O
SMILES:   O=C1N(CC)C(=NC=C1)C
InChI:   InChI=1/C7H10N2O/c1-3-9-6(2)8-5-4-7(9)10/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.25497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.89518  SlogP: 0.7806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134655  Sterimol/B1: 2.14488  Sterimol/B2: 3.25096  Sterimol/B3: 3.44036
  Sterimol/B4: 5.27049  Sterimol/L: 9.72967 
 
 Surface and Volume Properties
  Accessible surface: 318.337  Positive charged surface: 217.667  Negative charged surface: 100.67  Volume: 138.625
  Hydrophobic surface: 240.172  Hydrophilic surface: 78.165
 
 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.