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PUBCHEM-ZINC04238219

 MMsINC code: MMs03105906
Type: Neutral
Formula: C19H11ClF2N4O
SMILES:   Clc1ccccc1CN1c2ncncc2N=C(c2cc(F)c(F)cc2)C1=O
InChI:   InChI=1/C19H11ClF2N4O/c20-13-4-2-1-3-12(13)9-26-18-16(8-23-10-24-18)25-17(19(26)27)11-5-6-14(21)15(22)7-11/h1-8,10H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.773 g/mol  logS: -6.15963  SlogP: 4.3422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703623  Sterimol/B1: 2.64528  Sterimol/B2: 4.38328  Sterimol/B3: 4.56108
  Sterimol/B4: 6.93852  Sterimol/L: 15.1323 
 
 Surface and Volume Properties
  Accessible surface: 557.312  Positive charged surface: 303.566  Negative charged surface: 253.746  Volume: 319
  Hydrophobic surface: 468.18  Hydrophilic surface: 89.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.