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NCID-ZINC01532820

 MMsINC code: MMs02218893
Type: Neutral
Formula: C5H11N3O2
SMILES:   OC(=O)CCCNC(N)=N
InChI:   InChI=1/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)

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Potential Energy
Epot(MMFF94)=-43.3076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: 0.00939  SlogP: -0.66573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299932  Sterimol/B1: 2.37386  Sterimol/B2: 2.3779  Sterimol/B3: 3.11031
  Sterimol/B4: 3.29614  Sterimol/L: 12.3642 
 
 Surface and Volume Properties
  Accessible surface: 339.532  Positive charged surface: 240.656  Negative charged surface: 98.8763  Volume: 136.625
  Hydrophobic surface: 95.6211  Hydrophilic surface: 243.9109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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.