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ASINEX-ZINC04386745

 MMsINC code: MMs00331405
Type: Ionized
Formula: C14H10N3O2-
SMILES:   O=C([O-])Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C14H11N3O2/c18-13(19)9-17-12-7-2-1-5-10(12)16-14(17)11-6-3-4-8-15-11/h1-8H,9H2,(H,18,19)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.253 g/mol  logS: -3.3512  SlogP: 1.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497932  Sterimol/B1: 2.84307  Sterimol/B2: 3.24383  Sterimol/B3: 4.04475
  Sterimol/B4: 6.58991  Sterimol/L: 13.735 
 
 Surface and Volume Properties
  Accessible surface: 453.889  Positive charged surface: 238.011  Negative charged surface: 215.877  Volume: 233.75
  Hydrophobic surface: 347.431  Hydrophilic surface: 106.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00331404
ASINEX-ZINC04386745