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ASINEX-ZINC00798919

 MMsINC code: MMs00169186
Type: Neutral
Formula: C9H11N3O
SMILES:   OCCn1c2c(nc1)cc(N)cc2
InChI:   InChI=1/C9H11N3O/c10-7-1-2-9-8(5-7)11-6-12(9)3-4-13/h1-2,5-6,13H,3-4,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.207 g/mol  logS: -1.21693  SlogP: 0.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523703  Sterimol/B1: 2.48707  Sterimol/B2: 2.6559  Sterimol/B3: 3.01398
  Sterimol/B4: 5.60489  Sterimol/L: 12.1003 
 
 Surface and Volume Properties
  Accessible surface: 374.442  Positive charged surface: 269.663  Negative charged surface: 104.779  Volume: 171.75
  Hydrophobic surface: 231.044  Hydrophilic surface: 143.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.