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PUBCHEM-ZINC00013463

 MMsINC code: MMs02626543
Type: Neutral
Formula: C14H13FN4O
SMILES:   FCCN1c2ncccc2C(=O)N(c2cccnc12)C
InChI:   InChI=1/C14H13FN4O/c1-18-11-5-3-8-17-13(11)19(9-6-15)12-10(14(18)20)4-2-7-16-12/h2-5,7-8H,6,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.283 g/mol  logS: -1.78458  SlogP: 2.1742  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27611  Sterimol/B1: 2.49276  Sterimol/B2: 2.76706  Sterimol/B3: 4.91024
  Sterimol/B4: 7.54396  Sterimol/L: 11.4854 
 
 Surface and Volume Properties
  Accessible surface: 465.042  Positive charged surface: 327.906  Negative charged surface: 137.136  Volume: 246.875
  Hydrophobic surface: 380.881  Hydrophilic surface: 84.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.