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CHEMDIV-ZINC06920117

 MMsINC code: MMs01063166
Type: Neutral
Formula: C16H13ClFN5
SMILES:   Clc1cccc(F)c1C1n2ncnc2NC(C1)c1cccnc1
InChI:   InChI=1/C16H13ClFN5/c17-11-4-1-5-12(18)15(11)14-7-13(10-3-2-6-19-8-10)22-16-20-9-21-23(14)16/h1-6,8-9,13-14H,7H2,(H,20,21,22)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.766 g/mol  logS: -3.93313  SlogP: 3.8029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153147  Sterimol/B1: 2.097  Sterimol/B2: 3.43001  Sterimol/B3: 4.71899
  Sterimol/B4: 7.876  Sterimol/L: 14.1364 
 
 Surface and Volume Properties
  Accessible surface: 510.993  Positive charged surface: 304.06  Negative charged surface: 206.932  Volume: 285.5
  Hydrophobic surface: 401.392  Hydrophilic surface: 109.601
 
 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.