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PUBCHEM-ZINC06442656

 MMsINC code: MMs03732654
Type: Ionized
Formula: C7H8N3O3-
SMILES:   O=C1N=C(NC(C(=O)[O-])C)C=CN1
InChI:   InChI=1/C7H9N3O3/c1-4(6(11)12)9-5-2-3-8-7(13)10-5/h2-4H,1H3,(H,11,12)(H2,8,9,10,13)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=9.33422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.159 g/mol  logS: -1.09132  SlogP: -1.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687749  Sterimol/B1: 2.41223  Sterimol/B2: 3.16055  Sterimol/B3: 3.58829
  Sterimol/B4: 4.93481  Sterimol/L: 11.4374 
 
 Surface and Volume Properties
  Accessible surface: 359.821  Positive charged surface: 188.364  Negative charged surface: 171.457  Volume: 156.625
  Hydrophobic surface: 150.675  Hydrophilic surface: 209.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03732653
PUBCHEM-ZINC06442656