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ASINEX-ZINC04943011

 MMsINC code: MMs00407502
Type: Neutral
Formula: C12H10FN5O
SMILES:   Fc1ccc(cc1)-c1oc(cc1)CNc1[nH]nnn1
InChI:   InChI=1/C12H10FN5O/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,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.244 g/mol  logS: -3.94329  SlogP: 2.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342447  Sterimol/B1: 2.61068  Sterimol/B2: 3.04193  Sterimol/B3: 3.68513
  Sterimol/B4: 5.64741  Sterimol/L: 16.2479 
 
 Surface and Volume Properties
  Accessible surface: 473.241  Positive charged surface: 226.028  Negative charged surface: 214.079  Volume: 227.625
  Hydrophobic surface: 338.399  Hydrophilic surface: 134.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00407503
ASINEX-ZINC04943011