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CHEMBLOCK-ZINC00151181

 MMsINC code: MMs00501915
Type: Neutral
Formula: C10H10N3+
SMILES:   [nH+]1c2cc(ccc2[nH]c1CC#N)C
InChI:   InChI=1/C10H9N3/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h2-3,6H,4H2,1H3,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.211 g/mol  logS: -2.49833  SlogP: 1.35647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482975  Sterimol/B1: 2.62226  Sterimol/B2: 2.89221  Sterimol/B3: 3.85374
  Sterimol/B4: 5.08947  Sterimol/L: 12.5409 
 
 Surface and Volume Properties
  Accessible surface: 386.961  Positive charged surface: 254.538  Negative charged surface: 132.424  Volume: 176.375
  Hydrophobic surface: 234.296  Hydrophilic surface: 152.665
 
 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


MMs00501916
CHEMBLOCK-ZINC00151181