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NCID-ZINC01670977

 MMsINC code: MMs02306988
Type: Neutral
Formula: C10H11N3
SMILES:   n12CCNc3c1c(nc2C)ccc3
InChI:   InChI=1/C10H11N3/c1-7-12-9-4-2-3-8-10(9)13(7)6-5-11-8/h2-4,11H,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -1.63618  SlogP: 2.03662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511372  Sterimol/B1: 2.70457  Sterimol/B2: 2.95972  Sterimol/B3: 3.27681
  Sterimol/B4: 6.2099  Sterimol/L: 10.4609 
 
 Surface and Volume Properties
  Accessible surface: 364.393  Positive charged surface: 258.869  Negative charged surface: 105.524  Volume: 172.125
  Hydrophobic surface: 300.498  Hydrophilic surface: 63.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02306989
NCID-ZINC01670977