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PUBCHEM-ZINC06016665

 MMsINC code: MMs03492785
Type: Neutral
Formula: C21H15Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2cc(\N=C/c3cc(O)c(OC)cc3)ccc2n1
InChI:   InChI=1/C21H15Cl2N3O2/c1-28-20-7-2-12(8-19(20)27)11-24-14-4-6-17-18(10-14)26-21(25-17)15-5-3-13(22)9-16(15)23/h2-11,27H,1H3,(H,25,26)/b24-11-

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Potential Energy
Epot(MMFF94)=145.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.276 g/mol  logS: -7.57199  SlogP: 6.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794265  Sterimol/B1: 2.55065  Sterimol/B2: 3.17846  Sterimol/B3: 5.18916
  Sterimol/B4: 8.78586  Sterimol/L: 18.4654 
 
 Surface and Volume Properties
  Accessible surface: 643.799  Positive charged surface: 355.243  Negative charged surface: 288.556  Volume: 356.75
  Hydrophobic surface: 526.716  Hydrophilic surface: 117.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.