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NCID-ZINC05125303

 MMsINC code: MMs02444415
Type: Tautomer
Formula: C19H25Cl2N7
SMILES:   Clc1cc(NC(Nc2nc(cc(n2)NCC2CCN(C2)CC)C)=N)cc(Cl)c1
InChI:   InChI=1/C19H25Cl2N7/c1-3-28-5-4-13(11-28)10-23-17-6-12(2)24-19(26-17)27-18(22)25-16-8-14(20)7-15(21)9-16/h6-9,13H,3-5,10-11H2,1-2H3,(H4,22,23,24,25,26,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.364 g/mol  logS: -5.49914  SlogP: 4.30429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022747  Sterimol/B1: 3.15614  Sterimol/B2: 3.17868  Sterimol/B3: 4.57226
  Sterimol/B4: 6.00598  Sterimol/L: 23.4802 
 
 Surface and Volume Properties
  Accessible surface: 732.393  Positive charged surface: 460.729  Negative charged surface: 271.664  Volume: 388.625
  Hydrophobic surface: 576.584  Hydrophilic surface: 155.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02444414
NCID-ZINC05125303