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CHEMBLOCK-ZINC02191523

 MMsINC code: MMs00530211
Type: Neutral
Formula: C12H17Cl2N3O2
SMILES:   Clc1cc(Cl)c[n+]([O-])c1NCCCN1CCOCC1
InChI:   InChI=1/C12H17Cl2N3O2/c13-10-8-11(14)12(17(18)9-10)15-2-1-3-16-4-6-19-7-5-16/h8-9,15H,1-7H2

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Potential Energy
Epot(MMFF94)=147.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.193 g/mol  logS: -2.42747  SlogP: 1.761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332207  Sterimol/B1: 2.88064  Sterimol/B2: 3.28132  Sterimol/B3: 4.13878
  Sterimol/B4: 4.68022  Sterimol/L: 16.8526 
 
 Surface and Volume Properties
  Accessible surface: 522.853  Positive charged surface: 312.885  Negative charged surface: 209.968  Volume: 265.75
  Hydrophobic surface: 471.582  Hydrophilic surface: 51.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00530212
CHEMBLOCK-ZINC02191523