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IBS-ZINC04730306

 MMsINC code: MMs01890306
Type: Neutral
Formula: C11H14N5+
SMILES:   [nH+]1c[nH]cc1-c1ccc(N=NN(C)C)cc1
InChI:   InChI=1/C11H13N5/c1-16(2)15-14-10-5-3-9(4-6-10)11-7-12-8-13-11/h3-8H,1-2H3,(H,12,13)/p+1/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.268 g/mol  logS: -2.2017  SlogP: 2.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050602  Sterimol/B1: 2.17014  Sterimol/B2: 3.54483  Sterimol/B3: 3.67867
  Sterimol/B4: 4.85772  Sterimol/L: 15.265 
 
 Surface and Volume Properties
  Accessible surface: 469.498  Positive charged surface: 390.346  Negative charged surface: 79.1522  Volume: 219.125
  Hydrophobic surface: 353.798  Hydrophilic surface: 115.7
 
 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


MMs01890307
IBS-ZINC04730306