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MICROSOURCE-ZINC01627047

 MMsINC code: MMs02187854
Type: Ionized
Formula: C7H4N5O3-
SMILES:   O=C1NC(=Nc2ncc(nc12)C(=O)[O-])N
InChI:   InChI=1/C7H5N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h1H,(H,14,15)(H3,8,9,11,12,13)/p-1

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Potential Energy
Epot(MMFF94)=33.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.141 g/mol  logS: -0.46933  SlogP: -2.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.2334e-08  Sterimol/B1: 2.0971  Sterimol/B2: 2.09748  Sterimol/B3: 2.3092
  Sterimol/B4: 5.79253  Sterimol/L: 12.3527 
 
 Surface and Volume Properties
  Accessible surface: 354.136  Positive charged surface: 195.842  Negative charged surface: 158.294  Volume: 160
  Hydrophobic surface: 45.1235  Hydrophilic surface: 309.0125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02187853
MICROSOURCE-ZINC01627047