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IFLAB-ZINC00151428

 MMsINC code: MMs01976415
Type: Neutral
Formula: C13H15N3
SMILES:   n1cnc2c(cccc2)c1NC1CCCC1
InChI:   InChI=1/C13H15N3/c1-2-6-10(5-1)16-13-11-7-3-4-8-12(11)14-9-15-13/h3-4,7-10H,1-2,5-6H2,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -3.19806  SlogP: 2.9843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614967  Sterimol/B1: 2.5463  Sterimol/B2: 3.03864  Sterimol/B3: 3.70922
  Sterimol/B4: 7.04102  Sterimol/L: 13.3273 
 
 Surface and Volume Properties
  Accessible surface: 439.701  Positive charged surface: 305.583  Negative charged surface: 128.583  Volume: 218.125
  Hydrophobic surface: 370.527  Hydrophilic surface: 69.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.