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NCID-ZINC04627492

 MMsINC code: MMs02392229
Type: Tautomer
Formula: C15H16Cl2N6
SMILES:   ClCCN(CCCl)c1ccc(cc1)-c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C15H16Cl2N6/c16-5-7-23(8-6-17)11-3-1-10(2-4-11)14-21-12-13(18)19-9-20-15(12)22-14/h1-4,9H,5-8H2,(H3,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.241 g/mol  logS: -5.64771  SlogP: 2.8861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0288064  Sterimol/B1: 2.96334  Sterimol/B2: 3.3789  Sterimol/B3: 4.74169
  Sterimol/B4: 6.36181  Sterimol/L: 16.515 
 
 Surface and Volume Properties
  Accessible surface: 579.977  Positive charged surface: 338.621  Negative charged surface: 241.356  Volume: 311.625
  Hydrophobic surface: 257.613  Hydrophilic surface: 322.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02392228
NCID-ZINC04627492