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CHEMBLOCK-ZINC02446347

 MMsINC code: MMs00531735
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)C
InChI:   InChI=1/C19H15ClN4O/c1-11-3-4-13-10-15-17(23-24(2)18(15)21-16(13)9-11)22-19(25)12-5-7-14(20)8-6-12/h3-10H,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=86.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -6.87667  SlogP: 4.69482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00397446  Sterimol/B1: 2.51207  Sterimol/B2: 2.51232  Sterimol/B3: 3.58874
  Sterimol/B4: 7.35783  Sterimol/L: 18.9668 
 
 Surface and Volume Properties
  Accessible surface: 604.616  Positive charged surface: 327.684  Negative charged surface: 266.327  Volume: 321.75
  Hydrophobic surface: 530.425  Hydrophilic surface: 74.191
 
 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.