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ASINEX-ZINC00873776

 MMsINC code: MMs00202918
Type: Neutral
Formula: C10H10Cl2N3+
SMILES:   Clc1cc(ccc1Cl)-c1n(C)c([nH+]c1)N
InChI:   InChI=1/C10H9Cl2N3/c1-15-9(5-14-10(15)13)6-2-3-7(11)8(12)4-6/h2-5H,1H3,(H2,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.45545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.117 g/mol  logS: -4.0451  SlogP: 2.7544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905377  Sterimol/B1: 2.21477  Sterimol/B2: 2.91122  Sterimol/B3: 3.69136
  Sterimol/B4: 5.79682  Sterimol/L: 13.4832 
 
 Surface and Volume Properties
  Accessible surface: 428.765  Positive charged surface: 253.13  Negative charged surface: 175.634  Volume: 212
  Hydrophobic surface: 287.475  Hydrophilic surface: 141.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00202919
ASINEX-ZINC00873776