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MAYBRIDGE-ZINC00165763

 MMsINC code: MMs02145057
Type: Neutral
Formula: C11H11N3O
SMILES:   O=C(Nc1[nH]nc(c1)-c1ccccc1)C
InChI:   InChI=1/C11H11N3O/c1-8(15)12-11-7-10(13-14-11)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.229 g/mol  logS: -2.73681  SlogP: 2.0351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00523732  Sterimol/B1: 2.37434  Sterimol/B2: 2.37576  Sterimol/B3: 3.274
  Sterimol/B4: 5.32282  Sterimol/L: 13.8233 
 
 Surface and Volume Properties
  Accessible surface: 409.908  Positive charged surface: 231.085  Negative charged surface: 178.823  Volume: 196
  Hydrophobic surface: 298.95  Hydrophilic surface: 110.958
 
 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.