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ASINEX-ZINC00336660

 MMsINC code: MMs00120413
Type: Neutral
Formula: C13H17N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1c(n[nH]c1N)CC
InChI:   InChI=1/C13H17N3O2/c1-4-9-12(13(14)16-15-9)8-5-6-10(17-2)11(7-8)18-3/h5-7H,4H2,1-3H3,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -2.89536  SlogP: 2.23847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279448  Sterimol/B1: 2.03047  Sterimol/B2: 2.5092  Sterimol/B3: 5.90049
  Sterimol/B4: 6.72307  Sterimol/L: 12.8594 
 
 Surface and Volume Properties
  Accessible surface: 478.559  Positive charged surface: 373.192  Negative charged surface: 105.368  Volume: 245.375
  Hydrophobic surface: 330.079  Hydrophilic surface: 148.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.