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NCID-ZINC01870202

 MMsINC code: MMs02376011
Type: Tautomer
Formula: C16H18Cl4N4
SMILES:   Clc1cc2nc(nc(NCCC3N(CCC3)C)c2cc1)C(Cl)(Cl)Cl
InChI:   InChI=1/C16H18Cl4N4/c1-24-8-2-3-11(24)6-7-21-14-12-5-4-10(17)9-13(12)22-15(23-14)16(18,19)20/h4-5,9,11H,2-3,6-8H2,1H3,(H,21,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.16 g/mol  logS: -5.84161  SlogP: 5.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362217  Sterimol/B1: 2.88171  Sterimol/B2: 4.10976  Sterimol/B3: 4.56143
  Sterimol/B4: 6.85017  Sterimol/L: 16.9684 
 
 Surface and Volume Properties
  Accessible surface: 625.428  Positive charged surface: 305.407  Negative charged surface: 314.324  Volume: 345.125
  Hydrophobic surface: 420.66  Hydrophilic surface: 204.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02376010
NCID-ZINC01870202