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IBS-ZINC02412508

 MMsINC code: MMs01855689
Type: Neutral
Formula: C15H17N3O2
SMILES:   O(CC)c1cc2c3ncnc(OCCC)c3[nH]c2cc1
InChI:   InChI=1/C15H17N3O2/c1-3-7-20-15-14-13(16-9-17-15)11-8-10(19-4-2)5-6-12(11)18-14/h5-6,8-9,18H,3-4,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -3.66133  SlogP: 3.2986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00951129  Sterimol/B1: 2.37539  Sterimol/B2: 2.3755  Sterimol/B3: 3.70787
  Sterimol/B4: 5.89331  Sterimol/L: 18.8354 
 
 Surface and Volume Properties
  Accessible surface: 535.175  Positive charged surface: 382.434  Negative charged surface: 147.164  Volume: 267.125
  Hydrophobic surface: 385.942  Hydrophilic surface: 149.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.