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OTAVA-ZINC01916532

 MMsINC code: MMs02566630
Type: Neutral
Formula: C23H21ClN4O
SMILES:   Clc1ccc(cc1)C=1Oc2c(/C(=N\Nc3nc(cc(n3)C)C)/C=1)c(cc(c2)C)C
InChI:   InChI=1/C23H21ClN4O/c1-13-9-14(2)22-19(27-28-23-25-15(3)11-16(4)26-23)12-20(29-21(22)10-13)17-5-7-18(24)8-6-17/h5-12H,1-4H3,(H,25,26,28)/b27-19+

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Potential Energy
Epot(MMFF94)=111.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.901 g/mol  logS: -7.97792  SlogP: 5.61338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012033  Sterimol/B1: 2.25688  Sterimol/B2: 2.68563  Sterimol/B3: 3.02812
  Sterimol/B4: 13.2021  Sterimol/L: 16.0886 
 
 Surface and Volume Properties
  Accessible surface: 689.87  Positive charged surface: 388.183  Negative charged surface: 301.687  Volume: 385.25
  Hydrophobic surface: 637.186  Hydrophilic surface: 52.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.