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PUBCHEM-ZINC00006763

 MMsINC code: MMs02626263
Type: Neutral
Formula: C16H15FN4O2
SMILES:   Fc1cnccc1Nn1cc(c2cc(OC(=O)NC)ccc12)C
InChI:   InChI=1/C16H15FN4O2/c1-10-9-21(20-14-5-6-19-8-13(14)17)15-4-3-11(7-12(10)15)23-16(22)18-2/h3-9H,1-2H3,(H,18,22)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.32 g/mol  logS: -2.47463  SlogP: 3.07722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419701  Sterimol/B1: 1.969  Sterimol/B2: 2.13592  Sterimol/B3: 4.20359
  Sterimol/B4: 7.43335  Sterimol/L: 17.9923 
 
 Surface and Volume Properties
  Accessible surface: 561.065  Positive charged surface: 374.678  Negative charged surface: 180.986  Volume: 286.5
  Hydrophobic surface: 450.835  Hydrophilic surface: 110.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.