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MAYBRIDGE-ZINC00123793

 MMsINC code: MMs02135772
Type: Neutral
Formula: C11H11N4+
SMILES:   [nH+]1c2n(C=CC=C2)c(-c2[nH]ncc2)c1C
InChI:   InChI=1/C11H10N4/c1-8-11(9-5-6-12-14-9)15-7-3-2-4-10(15)13-8/h2-7H,1H3,(H,12,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.237 g/mol  logS: -1.70474  SlogP: 1.49822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649409  Sterimol/B1: 2.42784  Sterimol/B2: 2.88823  Sterimol/B3: 3.21471
  Sterimol/B4: 7.03273  Sterimol/L: 11.7533 
 
 Surface and Volume Properties
  Accessible surface: 397.019  Positive charged surface: 275.856  Negative charged surface: 121.164  Volume: 195.25
  Hydrophobic surface: 293.872  Hydrophilic surface: 103.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02135773
MAYBRIDGE-ZINC00123793