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PUBCHEM-ZINC00397466

 MMsINC code: MMs02674134
Type: Neutral
Formula: C15H13FN4O
SMILES:   Fc1ccc(cc1)CN1c2ncccc2C(=O)N=C1NC
InChI:   InChI=1/C15H13FN4O/c1-17-15-19-14(21)12-3-2-8-18-13(12)20(15)9-10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.294 g/mol  logS: -3.04268  SlogP: 2.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138472  Sterimol/B1: 2.14473  Sterimol/B2: 3.30209  Sterimol/B3: 3.728
  Sterimol/B4: 9.17834  Sterimol/L: 12.1984 
 
 Surface and Volume Properties
  Accessible surface: 483.684  Positive charged surface: 309.485  Negative charged surface: 174.199  Volume: 260.125
  Hydrophobic surface: 398.846  Hydrophilic surface: 84.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.