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CHEMDIV-ZINC00221763

 MMsINC code: MMs00843662
Type: Neutral
Formula: C16H14FN5
SMILES:   Fc1ccc(cc1)C1n2ncnc2NC(C1)c1cccnc1
InChI:   InChI=1/C16H14FN5/c17-13-5-3-11(4-6-13)15-8-14(12-2-1-7-18-9-12)21-16-19-10-20-22(15)16/h1-7,9-10,14-15H,8H2,(H,19,20,21)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.321 g/mol  logS: -3.19884  SlogP: 3.1495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144243  Sterimol/B1: 2.63057  Sterimol/B2: 3.26846  Sterimol/B3: 4.56025
  Sterimol/B4: 7.40041  Sterimol/L: 14.3632 
 
 Surface and Volume Properties
  Accessible surface: 512.824  Positive charged surface: 327.086  Negative charged surface: 185.738  Volume: 271.75
  Hydrophobic surface: 399.597  Hydrophilic surface: 113.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.