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KEYORGANICS-ZINC04002756

 MMsINC code: MMs02115451
Type: Neutral
Formula: C10H11ClN3+
SMILES:   Clc1ncc(cc1)Cn1cc[nH+]c1C
InChI:   InChI=1/C10H10ClN3/c1-8-12-4-5-14(8)7-9-2-3-10(11)13-6-9/h2-6H,7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.672 g/mol  logS: -1.40632  SlogP: 1.97372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19599  Sterimol/B1: 2.19775  Sterimol/B2: 3.77377  Sterimol/B3: 3.84649
  Sterimol/B4: 5.83389  Sterimol/L: 12.3896 
 
 Surface and Volume Properties
  Accessible surface: 401.804  Positive charged surface: 259.52  Negative charged surface: 142.284  Volume: 199.125
  Hydrophobic surface: 293.232  Hydrophilic surface: 108.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02115452
KEYORGANICS-ZINC04002756