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ASINEX-ZINC04384579

 MMsINC code: MMs00329334
Type: Neutral
Formula: C9H12N5+
SMILES:   [NH3+]CCc1[nH]nc(n1)-c1ccncc1
InChI:   InChI=1/C9H11N5/c10-4-1-8-12-9(14-13-8)7-2-5-11-6-3-7/h2-3,5-6H,1,4,10H2,(H,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.23 g/mol  logS: -0.94472  SlogP: -0.34893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159736  Sterimol/B1: 2.37679  Sterimol/B2: 2.37781  Sterimol/B3: 3.11909
  Sterimol/B4: 5.68006  Sterimol/L: 13.5069 
 
 Surface and Volume Properties
  Accessible surface: 416.072  Positive charged surface: 339.769  Negative charged surface: 76.3029  Volume: 186
  Hydrophobic surface: 250.051  Hydrophilic surface: 166.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs00329335
ASINEX-ZINC04384579