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ACROSORGANICS-ZINC00039696

 MMsINC code: MMs00002977
Type: Neutral
Formula: C8H11N5+2
SMILES:   [nH+]1c2c([nH]c1NC(=[NH2+])N)cccc2
InChI:   InChI=1/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-65.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -2.7076  SlogP: -1.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250103  Sterimol/B1: 2.23013  Sterimol/B2: 2.81725  Sterimol/B3: 2.98184
  Sterimol/B4: 4.85642  Sterimol/L: 12.5648 
 
 Surface and Volume Properties
  Accessible surface: 377.357  Positive charged surface: 278.784  Negative charged surface: 98.5727  Volume: 167.875
  Hydrophobic surface: 161.704  Hydrophilic surface: 215.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs00002978
ACROSORGANICS-ZINC00039696