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PUBCHEM-ZINC00896139

 MMsINC code: MMs02741712
Type: Neutral
Formula: C3H7N3O3
SMILES:   OC(=O)NCNC(=O)N
InChI:   InChI=1/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)

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Potential Energy
Epot(MMFF94)=-77.4678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.107 g/mol  logS: 0.74712  SlogP: -1.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125663  Sterimol/B1: 2.48074  Sterimol/B2: 2.48093  Sterimol/B3: 3.28792
  Sterimol/B4: 3.71027  Sterimol/L: 10.358 
 
 Surface and Volume Properties
  Accessible surface: 299.402  Positive charged surface: 208.001  Negative charged surface: 91.401  Volume: 108.875
  Hydrophobic surface: 29.3361  Hydrophilic surface: 270.0659
 
 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.