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CHEMDIV-ZINC06402583

 MMsINC code: MMs00998575
Type: Tautomer
Formula: C17H11FN4
SMILES:   Fc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1cccnc1
InChI:   InChI=1/C17H11FN4/c18-13-5-3-11(4-6-13)16-8-14(12-2-1-7-21-10-12)15(9-19)17(20)22-16/h1-8,10H,(H2,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.301 g/mol  logS: -4.36821  SlogP: 3.40358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280973  Sterimol/B1: 2.23198  Sterimol/B2: 3.54058  Sterimol/B3: 3.88861
  Sterimol/B4: 6.84984  Sterimol/L: 14.7777 
 
 Surface and Volume Properties
  Accessible surface: 511.89  Positive charged surface: 287.086  Negative charged surface: 214.424  Volume: 268.875
  Hydrophobic surface: 358.467  Hydrophilic surface: 153.423
 
 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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Parent related molecule:


MMs00998574
CHEMDIV-ZINC06402583