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IFLAB-ZINC04033659

 MMsINC code: MMs02008742
Type: Neutral
Formula: C19H17ClN4O4
SMILES:   Clc1ccc(N2C(=O)C=C(NC2=O)N2CCN(CC2)C(=O)c2occc2)cc1
InChI:   InChI=1/C19H17ClN4O4/c20-13-3-5-14(6-4-13)24-17(25)12-16(21-19(24)27)22-7-9-23(10-8-22)18(26)15-2-1-11-28-15/h1-6,11-12H,7-10H2,(H,21,27)

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Potential Energy
Epot(MMFF94)=93.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.822 g/mol  logS: -4.85275  SlogP: 2.2886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304229  Sterimol/B1: 3.12992  Sterimol/B2: 3.22402  Sterimol/B3: 3.36226
  Sterimol/B4: 5.73114  Sterimol/L: 21.0193 
 
 Surface and Volume Properties
  Accessible surface: 629.35  Positive charged surface: 336.119  Negative charged surface: 293.232  Volume: 344.75
  Hydrophobic surface: 486.756  Hydrophilic surface: 142.594
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.