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ASINEX-ZINC02024507

 MMsINC code: MMs00260658
Type: Neutral
Formula: C10H13ClN3+
SMILES:   ClCCNc1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C10H12ClN3/c1-7-2-3-8-9(6-7)14-10(13-8)12-5-4-11/h2-3,6H,4-5H2,1H3,(H2,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.11073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.688 g/mol  logS: -3.41759  SlogP: 1.94112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0150093  Sterimol/B1: 2.3885  Sterimol/B2: 2.51978  Sterimol/B3: 3.13651
  Sterimol/B4: 4.75637  Sterimol/L: 14.9436 
 
 Surface and Volume Properties
  Accessible surface: 435.181  Positive charged surface: 274.367  Negative charged surface: 160.814  Volume: 201
  Hydrophobic surface: 267.689  Hydrophilic surface: 167.492
 
 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


MMs00260659
ASINEX-ZINC02024507