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PUBCHEM-ZINC05042872

 MMsINC code: MMs03192378
Type: Neutral
Formula: C21H13Cl2N3O
SMILES:   Clc1cc(ccc1Cl)-c1oc(cc1)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H13Cl2N3O/c1-12-2-6-18-19(8-12)26-21(25-18)14(11-24)9-15-4-7-20(27-15)13-3-5-16(22)17(23)10-13/h2-10H,1H3,(H,25,26)/b14-9+

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Potential Energy
Epot(MMFF94)=66.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.261 g/mol  logS: -8.35989  SlogP: 6.5023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146097  Sterimol/B1: 2.10357  Sterimol/B2: 2.51216  Sterimol/B3: 3.56007
  Sterimol/B4: 6.38852  Sterimol/L: 20.8838 
 
 Surface and Volume Properties
  Accessible surface: 640.619  Positive charged surface: 282.246  Negative charged surface: 358.373  Volume: 351.125
  Hydrophobic surface: 556.042  Hydrophilic surface: 84.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.