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PUBCHEM-ZINC05725075

 MMsINC code: MMs03360202
Type: Neutral
Formula: C4H9N3O2
SMILES:   O=C(N)CNCC(=O)N
InChI:   InChI=1/C4H9N3O2/c5-3(8)1-7-2-4(6)9/h7H,1-2H2,(H2,5,8)(H2,6,9)

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Potential Energy
Epot(MMFF94)=35.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.135 g/mol  logS: 0.0854  SlogP: -2.4534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292246  Sterimol/B1: 2.17964  Sterimol/B2: 2.32431  Sterimol/B3: 2.42103
  Sterimol/B4: 3.83274  Sterimol/L: 11.5042 
 
 Surface and Volume Properties
  Accessible surface: 316.296  Positive charged surface: 228.796  Negative charged surface: 87.5002  Volume: 118.875
  Hydrophobic surface: 74.0335  Hydrophilic surface: 242.2625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.