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PUBCHEM-ZINC03716043

 MMsINC code: MMs03055330
Type: Neutral
Formula: C11H13N3O
SMILES:   O(C)c1ccc(cc1C)-c1[nH]nc(N)c1
InChI:   InChI=1/C11H13N3O/c1-7-5-8(3-4-10(7)15-2)9-6-11(12)14-13-9/h3-6H,1-2H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -2.45909  SlogP: 1.97592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108234  Sterimol/B1: 2.30331  Sterimol/B2: 2.37934  Sterimol/B3: 2.51164
  Sterimol/B4: 6.07925  Sterimol/L: 14.214 
 
 Surface and Volume Properties
  Accessible surface: 419.658  Positive charged surface: 288.642  Negative charged surface: 131.016  Volume: 202
  Hydrophobic surface: 275.703  Hydrophilic surface: 143.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.