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CHEMDIV-ZINC00206818

 MMsINC code: MMs00839753
Type: Ionized
Formula: C8H7N2O3-
SMILES:   O=C(NCC(=O)[O-])c1cccnc1
InChI:   InChI=1/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.155 g/mol  logS: -0.52916  SlogP: -1.4387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203047  Sterimol/B1: 2.14364  Sterimol/B2: 2.77095  Sterimol/B3: 3.30468
  Sterimol/B4: 4.06764  Sterimol/L: 12.7592 
 
 Surface and Volume Properties
  Accessible surface: 358.061  Positive charged surface: 207.681  Negative charged surface: 150.38  Volume: 159.875
  Hydrophobic surface: 203.074  Hydrophilic surface: 154.987
 
 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:


MMs00839752
CHEMDIV-ZINC00206818