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PUBCHEM-ZINC05892226

 MMsINC code: MMs03432234
Type: Neutral
Formula: C17H21Cl2N7
SMILES:   Clc1cc2nc([nH]c2cc1Cl)Nc1nc(cc(n1)NCC(N(C)C)C)C
InChI:   InChI=1/C17H21Cl2N7/c1-9-5-15(20-8-10(2)26(3)4)24-16(21-9)25-17-22-13-6-11(18)12(19)7-14(13)23-17/h5-7,10H,8H2,1-4H3,(H3,20,21,22,23,24,25)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.31 g/mol  logS: -5.64603  SlogP: 4.07372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238648  Sterimol/B1: 2.14352  Sterimol/B2: 3.27953  Sterimol/B3: 3.72439
  Sterimol/B4: 7.42951  Sterimol/L: 20.2537 
 
 Surface and Volume Properties
  Accessible surface: 656.933  Positive charged surface: 403.262  Negative charged surface: 253.671  Volume: 355.375
  Hydrophobic surface: 512.578  Hydrophilic surface: 144.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03432235
PUBCHEM-ZINC05892226