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IBS-ZINC02232197

MMsINC code: MMs01810716

Type: Neutral
Formula: C15H17N3O
SMILES:   O=C(N1CCN(CC1)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C15H17N3O/c1-17-8-10-18(11-9-17)15(19)14-7-6-12-4-2-3-5-13(12)16-14/h2-7H,8-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.321 g/mol  logS: -2.21321  SlogP: 1.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452521  Sterimol/B1: 2.53841  Sterimol/B2: 3.10468  Sterimol/B3: 4.04181
  Sterimol/B4: 6.31981  Sterimol/L: 14.6447 
 
 Surface and Volume Properties
  Accessible surface: 474.862  Positive charged surface: 341.069  Negative charged surface: 128.898  Volume: 252.375
  Hydrophobic surface: 423.34  Hydrophilic surface: 51.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01810717
IBS-ZINC02232197