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NCID-ZINC05520813

 MMsINC code: MMs02470398
Type: Neutral
Formula: C5H12N2O
SMILES:   O\N=C(\NCCC)/C
InChI:   InChI=1/C5H12N2O/c1-3-4-6-5(2)7-8/h8H,3-4H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.164 g/mol  logS: -0.11467  SlogP: 0.7936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574289  Sterimol/B1: 2.37596  Sterimol/B2: 2.5126  Sterimol/B3: 3.02215
  Sterimol/B4: 4.44361  Sterimol/L: 10.8139 
 
 Surface and Volume Properties
  Accessible surface: 320.189  Positive charged surface: 239.373  Negative charged surface: 80.8158  Volume: 126.125
  Hydrophobic surface: 205.452  Hydrophilic surface: 114.737
 
 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.