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ASINEX-ZINC00225595

 MMsINC code: MMs00094245
Type: Tautomer
Formula: C10H9N3
SMILES:   n1c2c(n(C)c1CC#N)cccc2
InChI:   InChI=1/C10H9N3/c1-13-9-5-3-2-4-8(9)12-10(13)6-7-11/h2-5H,6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.203 g/mol  logS: -1.94281  SlogP: 1.99855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642836  Sterimol/B1: 2.24929  Sterimol/B2: 2.40754  Sterimol/B3: 3.98263
  Sterimol/B4: 6.0003  Sterimol/L: 11.4693 
 
 Surface and Volume Properties
  Accessible surface: 373.069  Positive charged surface: 229.442  Negative charged surface: 143.628  Volume: 172.875
  Hydrophobic surface: 262.059  Hydrophilic surface: 111.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00094244
ASINEX-ZINC00225595