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NCID-ZINC01577583

 MMsINC code: MMs02235803
Type: Neutral
Formula: C4H8N2O
SMILES:   O=C1NCCCN1
InChI:   InChI=1/C4H8N2O/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-31.2759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.121 g/mol  logS: 0.04506  SlogP: -0.3107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223199  Sterimol/B1: 2.563  Sterimol/B2: 3.16872  Sterimol/B3: 3.62266
  Sterimol/B4: 3.62316  Sterimol/L: 8.24307 
 
 Surface and Volume Properties
  Accessible surface: 258.881  Positive charged surface: 207.992  Negative charged surface: 50.8897  Volume: 95.25
  Hydrophobic surface: 147.934  Hydrophilic surface: 110.947
 
 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.