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ASINEX-ZINC00048025

 MMsINC code: MMs00064365
Type: Neutral
Formula: C10H15N6+
SMILES:   [nH+]1c2ncnc(N)c2[nH]c1N1CCCCC1
InChI:   InChI=1/C10H14N6/c11-8-7-9(13-6-12-8)15-10(14-7)16-4-2-1-3-5-16/h6H,1-5H2,(H3,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.272 g/mol  logS: -2.76299  SlogP: 0.3445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301013  Sterimol/B1: 2.44748  Sterimol/B2: 2.75569  Sterimol/B3: 2.89593
  Sterimol/B4: 5.63149  Sterimol/L: 13.2732 
 
 Surface and Volume Properties
  Accessible surface: 428.797  Positive charged surface: 357.053  Negative charged surface: 71.7435  Volume: 209
  Hydrophobic surface: 225.242  Hydrophilic surface: 203.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs00064366
ASINEX-ZINC00048025