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IBS-ZINC02211311

 MMsINC code: MMs01804088
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1ccc(cc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3C)C
InChI:   InChI=1/C19H15ClN4O/c1-11-4-3-5-13-10-15-17(23-24(2)18(15)21-16(11)13)22-19(25)12-6-8-14(20)9-7-12/h3-10H,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=88.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -6.56322  SlogP: 4.69482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0042411  Sterimol/B1: 2.10445  Sterimol/B2: 2.51218  Sterimol/B3: 5.30341
  Sterimol/B4: 6.00052  Sterimol/L: 18.4939 
 
 Surface and Volume Properties
  Accessible surface: 602.409  Positive charged surface: 323.849  Negative charged surface: 267.553  Volume: 321
  Hydrophobic surface: 533.921  Hydrophilic surface: 68.488
 
 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.