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ASINEX-ZINC00418520

 MMsINC code: MMs00132454
Type: Neutral
Formula: C11H13N5O2
SMILES:   O(CC)c1ccc(cc1)-c1nn(nn1)CC(=O)N
InChI:   InChI=1/C11H13N5O2/c1-2-18-9-5-3-8(4-6-9)11-13-15-16(14-11)7-10(12)17/h3-6H,2,7H2,1H3,(H2,12,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.258 g/mol  logS: -2.57128  SlogP: 0.4905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246484  Sterimol/B1: 2.48347  Sterimol/B2: 2.97263  Sterimol/B3: 3.26837
  Sterimol/B4: 5.23582  Sterimol/L: 16.548 
 
 Surface and Volume Properties
  Accessible surface: 483.615  Positive charged surface: 299.222  Negative charged surface: 184.392  Volume: 226.375
  Hydrophobic surface: 283.61  Hydrophilic surface: 200.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.