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PUBCHEM-ZINC05882031

 MMsINC code: MMs03426882
Type: Ionized
Formula: C18H20ClN4O2+
SMILES:   Clc1cc2[nH]c(nc2cc1C(=[NH2+])N)-c1cccc(OCC(C)C)c1O
InChI:   InChI=1/C18H19ClN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -6.0722  SlogP: 2.0881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211526  Sterimol/B1: 2.41749  Sterimol/B2: 2.44764  Sterimol/B3: 4.12615
  Sterimol/B4: 7.97373  Sterimol/L: 18.4518 
 
 Surface and Volume Properties
  Accessible surface: 623.567  Positive charged surface: 400.645  Negative charged surface: 222.921  Volume: 333.5
  Hydrophobic surface: 414.289  Hydrophilic surface: 209.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03426881
PUBCHEM-ZINC05882031