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ACDBLOCKS-ZINC00161324

MMsINC code: MMs00000128

Type: Neutral
Formula: C10H11N3
SMILES:   [nH]1nc(N)cc1-c1ccc(cc1)C
InChI:   InChI=1/C10H11N3/c1-7-2-4-8(5-3-7)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -2.72216  SlogP: 1.96732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00661041  Sterimol/B1: 2.10273  Sterimol/B2: 2.5123  Sterimol/B3: 3.39383
  Sterimol/B4: 4.128  Sterimol/L: 13.2455 
 
 Surface and Volume Properties
  Accessible surface: 383.388  Positive charged surface: 227.568  Negative charged surface: 155.821  Volume: 175.5
  Hydrophobic surface: 241.403  Hydrophilic surface: 141.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.