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PUBCHEM-ZINC00534583

 MMsINC code: MMs02700398
Type: Neutral
Formula: C19H15ClN4
SMILES:   Clc1cc2c3ncnc(NC4CC4c4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C19H15ClN4/c20-12-6-7-15-14(8-12)17-18(23-15)19(22-10-21-17)24-16-9-13(16)11-4-2-1-3-5-11/h1-8,10,13,16,23H,9H2,(H,21,22,24)/t13-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.81 g/mol  logS: -5.28967  SlogP: 4.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735363  Sterimol/B1: 2.55779  Sterimol/B2: 3.41422  Sterimol/B3: 4.13207
  Sterimol/B4: 8.854  Sterimol/L: 15.6057 
 
 Surface and Volume Properties
  Accessible surface: 573.629  Positive charged surface: 308.597  Negative charged surface: 260.151  Volume: 311
  Hydrophobic surface: 470.285  Hydrophilic surface: 103.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.