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PUBCHEM-ZINC00900758

 MMsINC code: MMs02742203
Type: Neutral
Formula: C24H17ClN4O2
SMILES:   Clc1nc2c(cc1C1c3c(OC(N)=C1C#N)c1ncccc1cc3)cc(OCC)cc2
InChI:   InChI=1/C24H17ClN4O2/c1-2-30-15-6-8-19-14(10-15)11-17(23(25)29-19)20-16-7-5-13-4-3-9-28-21(13)22(16)31-24(27)18(20)12-26/h3-11,20H,2,27H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.879 g/mol  logS: -6.88767  SlogP: 5.05328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180388  Sterimol/B1: 3.58365  Sterimol/B2: 4.27849  Sterimol/B3: 5.70309
  Sterimol/B4: 9.2314  Sterimol/L: 16.3451 
 
 Surface and Volume Properties
  Accessible surface: 676.575  Positive charged surface: 372.586  Negative charged surface: 292.845  Volume: 386
  Hydrophobic surface: 484.259  Hydrophilic surface: 192.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.