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NCID-ZINC01694369

 MMsINC code: MMs02325588
Type: Neutral
Formula: C12H12N5+
SMILES:   [nH+]1c2c([nH]c1Nc1nc(ccn1)C)cccc2
InChI:   InChI=1/C12H11N5/c1-8-6-7-13-11(14-8)17-12-15-9-4-2-3-5-10(9)16-12/h2-7H,1H3,(H2,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.263 g/mol  logS: -3.82024  SlogP: 1.82402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00395441  Sterimol/B1: 2.37725  Sterimol/B2: 2.3777  Sterimol/B3: 3.23644
  Sterimol/B4: 5.0321  Sterimol/L: 15.071 
 
 Surface and Volume Properties
  Accessible surface: 451.4  Positive charged surface: 315.848  Negative charged surface: 135.552  Volume: 217.875
  Hydrophobic surface: 334.266  Hydrophilic surface: 117.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02325589
NCID-ZINC01694369