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SPECS-ZINC04115087

 MMsINC code: MMs03937363
Type: Neutral
Formula: C17H16ClN5
SMILES:   Clc1cccc(N=Nc2c(n[nH]c2N)-c2ccc(cc2)C)c1C
InChI:   InChI=1/C17H16ClN5/c1-10-6-8-12(9-7-10)15-16(17(19)23-21-15)22-20-14-5-3-4-13(18)11(14)2/h3-9H,1-2H3,(H3,19,21,23)/b22-20+

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Potential Energy
Epot(MMFF94)=93.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.803 g/mol  logS: -5.50972  SlogP: 5.34454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203129  Sterimol/B1: 2.70975  Sterimol/B2: 2.80784  Sterimol/B3: 3.55913
  Sterimol/B4: 8.23647  Sterimol/L: 16.0713 
 
 Surface and Volume Properties
  Accessible surface: 567.26  Positive charged surface: 295.806  Negative charged surface: 271.454  Volume: 304.75
  Hydrophobic surface: 468.642  Hydrophilic surface: 98.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.