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SIAL-ZINC04760430

 MMsINC code: MMs03924720
Type: Neutral
Formula: C15H22N4
SMILES:   N(/NC(N)=N)=C\C(=C/c1ccccc1)\CCCCC
InChI:   InChI=1/C15H22N4/c1-2-3-5-10-14(12-18-19-15(16)17)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3,(H4,16,17,19)/b14-11+,18-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.369 g/mol  logS: -4.50187  SlogP: 3.11917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413934  Sterimol/B1: 2.12501  Sterimol/B2: 2.91211  Sterimol/B3: 3.53315
  Sterimol/B4: 9.87699  Sterimol/L: 15.466 
 
 Surface and Volume Properties
  Accessible surface: 549.327  Positive charged surface: 368.425  Negative charged surface: 180.902  Volume: 279.125
  Hydrophobic surface: 355.076  Hydrophilic surface: 194.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.