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ACDBLOCKS-ZINC04234678

 MMsINC code: MMs00001977
Type: Neutral
Formula: C13H17N3O
SMILES:   O(C)c1ccc(cc1-c1n[nH]c(N)c1)CCC
InChI:   InChI=1/C13H17N3O/c1-3-4-9-5-6-12(17-2)10(7-9)11-8-13(14)16-15-11/h5-8H,3-4H2,1-2H3,(H3,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -3.80298  SlogP: 2.61997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372732  Sterimol/B1: 2.44627  Sterimol/B2: 3.1694  Sterimol/B3: 3.851
  Sterimol/B4: 7.37927  Sterimol/L: 13.4489 
 
 Surface and Volume Properties
  Accessible surface: 482.467  Positive charged surface: 351.794  Negative charged surface: 130.672  Volume: 237.125
  Hydrophobic surface: 335.465  Hydrophilic surface: 147.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.