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IFLAB-ZINC05044184

 MMsINC code: MMs02070053
Type: Ionized
Formula: C13H12N3O3-
SMILES:   O=C(Nc1c(n[nH]c1C)C)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C13H13N3O3/c1-7-11(8(2)16-15-7)14-12(17)9-5-3-4-6-10(9)13(18)19/h3-6H,1-2H3,(H,14,17)(H,15,16)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=25.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.257 g/mol  logS: -2.64754  SlogP: 0.64234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260259  Sterimol/B1: 2.36044  Sterimol/B2: 2.42884  Sterimol/B3: 3.44347
  Sterimol/B4: 7.22822  Sterimol/L: 13.4878 
 
 Surface and Volume Properties
  Accessible surface: 450.787  Positive charged surface: 256.052  Negative charged surface: 194.734  Volume: 236.625
  Hydrophobic surface: 308.281  Hydrophilic surface: 142.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02070052
IFLAB-ZINC05044184