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NCID-ZINC01667985

 MMsINC code: MMs02304106
Type: Neutral
Formula: C13H20Cl3N5+2
SMILES:   ClC(Cl)(Cl)C([NH2+]CCC)c1ccc(cc1)\C=N\NC(=[NH2+])N
InChI:   InChI=1/C13H18Cl3N5/c1-2-7-19-11(13(14,15)16)10-5-3-9(4-6-10)8-20-21-12(17)18/h3-6,8,11,19H,2,7H2,1H3,(H4,17,18,21)/p+2/b20-8+/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=18.7984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.697 g/mol  logS: -4.54668  SlogP: 0.584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905588  Sterimol/B1: 4.37798  Sterimol/B2: 4.44541  Sterimol/B3: 4.66213
  Sterimol/B4: 7.00444  Sterimol/L: 16.1954 
 
 Surface and Volume Properties
  Accessible surface: 606.794  Positive charged surface: 352.398  Negative charged surface: 254.396  Volume: 316.5
  Hydrophobic surface: 238.783  Hydrophilic surface: 368.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs02304107
NCID-ZINC01667985


MMs02304108
NCID-ZINC01667985