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PUBCHEM-ZINC00439294

 MMsINC code: MMs02683631
Type: Neutral
Formula: C18H15ClN4O
SMILES:   Clc1ccc(cc1)C1NC(=O)Nc2n(ncc12)Cc1ccccc1
InChI:   InChI=1/C18H15ClN4O/c19-14-8-6-13(7-9-14)16-15-10-20-23(17(15)22-18(24)21-16)11-12-4-2-1-3-5-12/h1-10,16H,11H2,(H2,21,22,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=56.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.798 g/mol  logS: -4.46199  SlogP: 4.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208762  Sterimol/B1: 3.79618  Sterimol/B2: 3.92856  Sterimol/B3: 5.03519
  Sterimol/B4: 6.53981  Sterimol/L: 13.5312 
 
 Surface and Volume Properties
  Accessible surface: 564.205  Positive charged surface: 292.331  Negative charged surface: 271.875  Volume: 307.75
  Hydrophobic surface: 458.098  Hydrophilic surface: 106.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.