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PUBCHEM-ZINC02146064

 MMsINC code: MMs02876659
Type: Neutral
Formula: C5H10N2O
SMILES:   O=C1N(CCNC1)C
InChI:   InChI=1/C5H10N2O/c1-7-3-2-6-4-5(7)8/h6H,2-4H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.148 g/mol  logS: 0.4271  SlogP: -0.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180164  Sterimol/B1: 2.69771  Sterimol/B2: 2.88555  Sterimol/B3: 3.60887
  Sterimol/B4: 3.90171  Sterimol/L: 8.18746 
 
 Surface and Volume Properties
  Accessible surface: 285.3  Positive charged surface: 246.698  Negative charged surface: 38.6023  Volume: 116.625
  Hydrophobic surface: 216.09  Hydrophilic surface: 69.21
 
 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.