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ASINEX-ZINC04191899

 MMsINC code: MMs00316882
Type: Neutral
Formula: C13H18N6O2
SMILES:   O(CCCC)c1ccc(cc1)-c1nn(nn1)C/C(=N\O)/N
InChI:   InChI=1/C13H18N6O2/c1-2-3-8-21-11-6-4-10(5-7-11)13-15-18-19(16-13)9-12(14)17-20/h4-7,20H,2-3,8-9H2,1H3,(H2,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.327 g/mol  logS: -3.10349  SlogP: 1.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372486  Sterimol/B1: 2.60322  Sterimol/B2: 3.43614  Sterimol/B3: 4.40837
  Sterimol/B4: 5.74197  Sterimol/L: 18.7164 
 
 Surface and Volume Properties
  Accessible surface: 570.618  Positive charged surface: 376.306  Negative charged surface: 194.313  Volume: 276
  Hydrophobic surface: 345.726  Hydrophilic surface: 224.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.