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PUBCHEM-ZINC06057636

 MMsINC code: MMs03517063
Type: Neutral
Formula: C13H15Cl2N4O+
SMILES:   Clc1cc(NC(=O)NCCC[n+]2cc[nH]c2)ccc1Cl
InChI:   InChI=1/C13H14Cl2N4O/c14-11-3-2-10(8-12(11)15)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)/p+1

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Potential Energy
Epot(MMFF94)=33.3027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.196 g/mol  logS: -3.36672  SlogP: 3.0872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288283  Sterimol/B1: 2.90767  Sterimol/B2: 2.93577  Sterimol/B3: 3.51576
  Sterimol/B4: 5.18287  Sterimol/L: 18.8779 
 
 Surface and Volume Properties
  Accessible surface: 555.969  Positive charged surface: 359.944  Negative charged surface: 196.025  Volume: 276
  Hydrophobic surface: 383.357  Hydrophilic surface: 172.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.