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ASINEX-ZINC04943011

 MMsINC code: MMs00407503
Type: Ionized
Formula: C12H9FN5O-
SMILES:   Fc1ccc(cc1)-c1oc(cc1)CNc1nnn[n-]1
InChI:   InChI=1/C12H9FN5O/c13-9-3-1-8(2-4-9)11-6-5-10(19-11)7-14-12-15-17-18-16-12/h1-6H,7H2,(H-,14,15,16,17,18)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.0634506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.236 g/mol  logS: -3.96768  SlogP: 2.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301126  Sterimol/B1: 2.83701  Sterimol/B2: 3.12544  Sterimol/B3: 3.75857
  Sterimol/B4: 5.67104  Sterimol/L: 16.2805 
 
 Surface and Volume Properties
  Accessible surface: 469.529  Positive charged surface: 205.762  Negative charged surface: 263.767  Volume: 225.75
  Hydrophobic surface: 312.998  Hydrophilic surface: 156.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs00407502
ASINEX-ZINC04943011