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NIH-ZINC04076700

 MMsINC code: MMs02530207
Type: Neutral
Formula: C18H17N3O2
SMILES:   O1C(OCC1Cn1ncnc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H17N3O2/c1-3-7-15(8-4-1)18(16-9-5-2-6-10-16)22-12-17(23-18)11-21-14-19-13-20-21/h1-10,13-14,17H,11-12H2/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.90327  SlogP: 3.1727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.304669  Sterimol/B1: 2.51814  Sterimol/B2: 4.0778  Sterimol/B3: 5.20132
  Sterimol/B4: 8.66795  Sterimol/L: 13.3961 
 
 Surface and Volume Properties
  Accessible surface: 548.95  Positive charged surface: 367.281  Negative charged surface: 181.668  Volume: 297.375
  Hydrophobic surface: 483.663  Hydrophilic surface: 65.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.