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CHEMDIV-ZINC00129993

 MMsINC code: MMs00834162
Type: Neutral
Formula: C14H11N3O4
SMILES:   O=C1N(C(Cc2[nH]cnc2)C(O)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C14H11N3O4/c18-12-9-3-1-2-4-10(9)13(19)17(12)11(14(20)21)5-8-6-15-7-16-8/h1-4,6-7,11H,5H2,(H,15,16)(H,20,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.259 g/mol  logS: -2.51708  SlogP: 0.70157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159154  Sterimol/B1: 3.51609  Sterimol/B2: 4.1636  Sterimol/B3: 4.78293
  Sterimol/B4: 6.10318  Sterimol/L: 12.0812 
 
 Surface and Volume Properties
  Accessible surface: 473.098  Positive charged surface: 283.603  Negative charged surface: 189.496  Volume: 247.75
  Hydrophobic surface: 282.963  Hydrophilic surface: 190.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00834163
CHEMDIV-ZINC00129993