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ACROSORGANICS-ZINC02168470

 MMsINC code: MMs00013079
Type: Neutral
Formula: C7H9N3O
SMILES:   O=CN(CCC#N)CCC#N
InChI:   InChI=1/C7H9N3O/c8-3-1-5-10(7-11)6-2-4-9/h7H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.96609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.169 g/mol  logS: -0.07198  SlogP: 0.272168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134728  Sterimol/B1: 2.28508  Sterimol/B2: 3.28147  Sterimol/B3: 3.39
  Sterimol/B4: 4.67125  Sterimol/L: 12.2883 
 
 Surface and Volume Properties
  Accessible surface: 355.956  Positive charged surface: 228.932  Negative charged surface: 127.024  Volume: 153.625
  Hydrophobic surface: 142.336  Hydrophilic surface: 213.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.