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NANOSIN-ZINC04644583

 MMsINC code: MMs02208442
Type: Neutral
Formula: C20H13ClN2O3
SMILES:   Clc1ccc(cc1)\C=C/1\N=C(OC\1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C20H13ClN2O3/c1-12-17(18(23-26-12)14-5-3-2-4-6-14)19-22-16(20(24)25-19)11-13-7-9-15(21)10-8-13/h2-11H,1H3/b16-11-

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Potential Energy
Epot(MMFF94)=105.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.788 g/mol  logS: -7.14622  SlogP: 4.64792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257009  Sterimol/B1: 2.09441  Sterimol/B2: 4.84982  Sterimol/B3: 6.17332
  Sterimol/B4: 9.73665  Sterimol/L: 13.8613 
 
 Surface and Volume Properties
  Accessible surface: 603.416  Positive charged surface: 255.439  Negative charged surface: 347.978  Volume: 323.625
  Hydrophobic surface: 512.911  Hydrophilic surface: 90.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.