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CHEMBLOCK-ZINC00052017

 MMsINC code: MMs00489512
Type: Neutral
Formula: C9H10N7+
SMILES:   [nH+]1c2c([nH]c1Cn1nnnc1N)cccc2
InChI:   InChI=1/C9H9N7/c10-9-13-14-15-16(9)5-8-11-6-3-1-2-4-7(6)12-8/h1-4H,5H2,(H,11,12)(H2,10,13,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.228 g/mol  logS: -1.54712  SlogP: -0.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838351  Sterimol/B1: 2.80872  Sterimol/B2: 3.44357  Sterimol/B3: 4.16002
  Sterimol/B4: 4.63573  Sterimol/L: 12.204 
 
 Surface and Volume Properties
  Accessible surface: 416.02  Positive charged surface: 249.04  Negative charged surface: 133.53  Volume: 193.875
  Hydrophobic surface: 221.66  Hydrophilic surface: 194.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00489513
CHEMBLOCK-ZINC00052017