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NCID-ZINC05607461

 MMsINC code: MMs02480026
Type: Neutral
Formula: C5H10N2O
SMILES:   O=C1NC(CCN1)C
InChI:   InChI=1/C5H10N2O/c1-4-2-3-6-5(8)7-4/h4H,2-3H2,1H3,(H2,6,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.8999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.148 g/mol  logS: -0.28215  SlogP: 0.0778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150585  Sterimol/B1: 2.74002  Sterimol/B2: 3.09016  Sterimol/B3: 3.56654
  Sterimol/B4: 4.24543  Sterimol/L: 8.50545 
 
 Surface and Volume Properties
  Accessible surface: 285.123  Positive charged surface: 218.564  Negative charged surface: 66.5584  Volume: 114
  Hydrophobic surface: 161.177  Hydrophilic surface: 123.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.