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ASINEX-ZINC00414513

 MMsINC code: MMs00130532
Type: Neutral
Formula: C15H13FN6O
SMILES:   Fc1ccccc1NC(=O)Cn1nc(nn1)-c1ccccc1N
InChI:   InChI=1/C15H13FN6O/c16-11-6-2-4-8-13(11)18-14(23)9-22-20-15(19-21-22)10-5-1-3-7-12(10)17/h1-8H,9,17H2,(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.308 g/mol  logS: -3.92742  SlogP: 1.9665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659605  Sterimol/B1: 2.33379  Sterimol/B2: 2.99991  Sterimol/B3: 5.26526
  Sterimol/B4: 5.88486  Sterimol/L: 17.2557 
 
 Surface and Volume Properties
  Accessible surface: 547.344  Positive charged surface: 301.673  Negative charged surface: 245.671  Volume: 277
  Hydrophobic surface: 409.527  Hydrophilic surface: 137.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.