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CHEMDIV-ZINC00224963

 MMsINC code: MMs00844399
Type: Ionized
Formula: C13H12N3O4-
SMILES:   O(C(=O)c1cnn(-c2ccccc2C(=O)[O-])c1N)CC
InChI:   InChI=1/C13H13N3O4/c1-2-20-13(19)9-7-15-16(11(9)14)10-6-4-3-5-8(10)12(17)18/h3-7H,2,14H2,1H3,(H,17,18)/p-1

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Potential Energy
Epot(MMFF94)=71.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.256 g/mol  logS: -2.50972  SlogP: -0.0053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358186  Sterimol/B1: 2.54715  Sterimol/B2: 3.99784  Sterimol/B3: 4.5392
  Sterimol/B4: 4.56652  Sterimol/L: 16.0729 
 
 Surface and Volume Properties
  Accessible surface: 488.8  Positive charged surface: 280.827  Negative charged surface: 207.973  Volume: 246.5
  Hydrophobic surface: 303.883  Hydrophilic surface: 184.917
 
 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:


MMs00844398
CHEMDIV-ZINC00224963