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ACROSORGANICS-ZINC01504306

 MMsINC code: MMs00008800
Type: Neutral
Formula: C3H4N2O
SMILES:   O=C(N)CC#N
InChI:   InChI=1/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.605329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.078 g/mol  logS: -0.12839  SlogP: -0.614616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059178  Sterimol/B1: 2.10954  Sterimol/B2: 2.37494  Sterimol/B3: 2.37517
  Sterimol/B4: 3.94279  Sterimol/L: 8.66523 
 
 Surface and Volume Properties
  Accessible surface: 239.181  Positive charged surface: 147.398  Negative charged surface: 91.7824  Volume: 79.125
  Hydrophobic surface: 45.971  Hydrophilic surface: 193.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.