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NCID-ZINC04773081

 MMsINC code: MMs02403243
Type: Neutral
Formula: C4H8N2O2
SMILES:   O=C1NCCCN1O
InChI:   InChI=1/C4H8N2O2/c7-4-5-2-1-3-6(4)8/h8H,1-3H2,(H,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.02137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: 0.24167  SlogP: -0.2091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151144  Sterimol/B1: 2.55997  Sterimol/B2: 2.88819  Sterimol/B3: 3.19517
  Sterimol/B4: 4.54112  Sterimol/L: 8.3532 
 
 Surface and Volume Properties
  Accessible surface: 271.033  Positive charged surface: 203.425  Negative charged surface: 67.6082  Volume: 104.5
  Hydrophobic surface: 144.829  Hydrophilic surface: 126.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.