logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04771733

 MMsINC code: MMs02402828
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C1NC(=NC(=C1)CCCCc1ccccc1)N
InChI:   InChI=1/C14H17N3O/c15-14-16-12(10-13(18)17-14)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H3,15,16,17,18)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=-6.46026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -3.65434  SlogP: 1.72777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317267  Sterimol/B1: 2.86913  Sterimol/B2: 3.46442  Sterimol/B3: 4.03149
  Sterimol/B4: 4.43698  Sterimol/L: 16.1347 
 
 Surface and Volume Properties
  Accessible surface: 505.526  Positive charged surface: 327.588  Negative charged surface: 177.938  Volume: 247
  Hydrophobic surface: 338.976  Hydrophilic surface: 166.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.