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MDPI-ZINC03845670

 MMsINC code: MMs02179013
Type: Ionized
Formula: C9H6N3O3-
SMILES:   Oc1nc(nn1-c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C9H7N3O3/c13-8(14)7-10-9(15)12(11-7)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,15)/p-1

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Potential Energy
Epot(MMFF94)=77.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.165 g/mol  logS: -2.00271  SlogP: -0.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.02046e-08  Sterimol/B1: 2.09735  Sterimol/B2: 2.09806  Sterimol/B3: 3.79373
  Sterimol/B4: 4.75606  Sterimol/L: 12.9833 
 
 Surface and Volume Properties
  Accessible surface: 379.978  Positive charged surface: 174.943  Negative charged surface: 205.034  Volume: 173.625
  Hydrophobic surface: 185.782  Hydrophilic surface: 194.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02179012
MDPI-ZINC03845670