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ASINEX-ZINC03880895

 MMsINC code: MMs00291563
Type: Tautomer
Formula: C10H11N3
SMILES:   n1ccn(c1)-c1ccccc1CN
InChI:   InChI=1/C10H11N3/c11-7-9-3-1-2-4-10(9)13-6-5-12-8-13/h1-6,8H,7,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -1.37189  SlogP: 1.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101699  Sterimol/B1: 2.68905  Sterimol/B2: 2.86216  Sterimol/B3: 3.51739
  Sterimol/B4: 5.48087  Sterimol/L: 11.2634 
 
 Surface and Volume Properties
  Accessible surface: 365.539  Positive charged surface: 253.847  Negative charged surface: 111.693  Volume: 175
  Hydrophobic surface: 269.777  Hydrophilic surface: 95.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00291562
ASINEX-ZINC03880895