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KEYORGANICS-ZINC01403381

 MMsINC code: MMs02108037
Type: Neutral
Formula: C16H17Cl2N4+
SMILES:   Clc1cc(Cl)ccc1-c1n[nH]c(c1)C1CC[NH+](CC1)CC#N
InChI:   InChI=1/C16H16Cl2N4/c17-12-1-2-13(14(18)9-12)16-10-15(20-21-16)11-3-6-22(7-4-11)8-5-19/h1-2,9-11H,3-4,6-8H2,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.246 g/mol  logS: -4.55044  SlogP: 2.66938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773843  Sterimol/B1: 3.60287  Sterimol/B2: 3.80696  Sterimol/B3: 4.67051
  Sterimol/B4: 4.90745  Sterimol/L: 17.8971 
 
 Surface and Volume Properties
  Accessible surface: 570.019  Positive charged surface: 317.486  Negative charged surface: 252.533  Volume: 308.25
  Hydrophobic surface: 410.818  Hydrophilic surface: 159.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02108038
KEYORGANICS-ZINC01403381