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PUBCHEM-ZINC00330393

 MMsINC code: MMs02656461
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1NC(=O)NC(N)=C1CCC
InChI:   InChI=1/C7H11N3O2/c1-2-3-4-5(8)9-7(12)10-6(4)11/h2-3H2,1H3,(H4,8,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-30.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -1.50656  SlogP: -0.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757193  Sterimol/B1: 2.53925  Sterimol/B2: 3.13477  Sterimol/B3: 4.02597
  Sterimol/B4: 4.46234  Sterimol/L: 11.4363 
 
 Surface and Volume Properties
  Accessible surface: 345.933  Positive charged surface: 229.974  Negative charged surface: 115.959  Volume: 153.125
  Hydrophobic surface: 116.687  Hydrophilic surface: 229.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.