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ASINEX-ZINC04320270

 MMsINC code: MMs00325552
Type: Neutral
Formula: C11H12N5+
SMILES:   [nH+]1c2c([nH]c1CCn1ncnc1)cccc2
InChI:   InChI=1/C11H11N5/c1-2-4-10-9(3-1)14-11(15-10)5-6-16-8-12-7-13-16/h1-4,7-8H,5-6H2,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.252 g/mol  logS: -1.93389  SlogP: 1.08257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300538  Sterimol/B1: 2.66584  Sterimol/B2: 2.94521  Sterimol/B3: 3.27036
  Sterimol/B4: 4.71382  Sterimol/L: 14.7147 
 
 Surface and Volume Properties
  Accessible surface: 441.338  Positive charged surface: 318.737  Negative charged surface: 122.602  Volume: 207.25
  Hydrophobic surface: 297.464  Hydrophilic surface: 143.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00325553
ASINEX-ZINC04320270