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NCID-ZINC01588412

 MMsINC code: MMs02243949
Type: Ionized
Formula: C10H9N2O3-
SMILES:   O=C(N\N=C(\C(=O)[O-])/c1ccccc1)C
InChI:   InChI=1/C10H10N2O3/c1-7(13)11-12-9(10(14)15)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,13)(H,14,15)/p-1/b12-9+

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Potential Energy
Epot(MMFF94)=79.6343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.193 g/mol  logS: -2.3327  SlogP: -0.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145049  Sterimol/B1: 2.80472  Sterimol/B2: 2.94914  Sterimol/B3: 3.80992
  Sterimol/B4: 7.01829  Sterimol/L: 11.128 
 
 Surface and Volume Properties
  Accessible surface: 408.018  Positive charged surface: 197.668  Negative charged surface: 210.35  Volume: 189.875
  Hydrophobic surface: 252.763  Hydrophilic surface: 155.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02243948
NCID-ZINC01588412