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ENAMINE-ZINC03121902

 MMsINC code: MMs01290673
Type: Neutral
Formula: C11H10N3+
SMILES:   [nH+]1c2c(n3c1N=CC=C3C)cccc2
InChI:   InChI=1/C11H9N3/c1-8-6-7-12-11-13-9-4-2-3-5-10(9)14(8)11/h2-7H,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.67532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.222 g/mol  logS: -3.16035  SlogP: 2.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010916  Sterimol/B1: 1.969  Sterimol/B2: 2.37826  Sterimol/B3: 2.37979
  Sterimol/B4: 6.45933  Sterimol/L: 11.4756 
 
 Surface and Volume Properties
  Accessible surface: 373.742  Positive charged surface: 247.098  Negative charged surface: 126.645  Volume: 183.125
  Hydrophobic surface: 268.141  Hydrophilic surface: 105.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs01290674
ENAMINE-ZINC03121902