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PUBCHEM-ZINC00394430

 MMsINC code: MMs02672706
Type: Neutral
Formula: C11H15N5
SMILES:   n1c(N)c(cnc1NC1CCCCC1)C#N
InChI:   InChI=1/C11H15N5/c12-6-8-7-14-11(16-10(8)13)15-9-4-2-1-3-5-9/h7,9H,1-5H2,(H3,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.67943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.276 g/mol  logS: -2.54015  SlogP: 1.67508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676436  Sterimol/B1: 2.50988  Sterimol/B2: 2.68112  Sterimol/B3: 3.89897
  Sterimol/B4: 4.99267  Sterimol/L: 14.305 
 
 Surface and Volume Properties
  Accessible surface: 444.386  Positive charged surface: 332.774  Negative charged surface: 111.611  Volume: 216.75
  Hydrophobic surface: 258.729  Hydrophilic surface: 185.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.