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NCID-ZINC01648789

 MMsINC code: MMs02288848
Type: Tautomer
Formula: C11H18N4
SMILES:   N(=NNCCCCN)c1ccc(cc1)C
InChI:   InChI=1/C11H18N4/c1-10-4-6-11(7-5-10)14-15-13-9-3-2-8-12/h4-7H,2-3,8-9,12H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.293 g/mol  logS: -1.71993  SlogP: 2.32222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114312  Sterimol/B1: 2.47029  Sterimol/B2: 2.5107  Sterimol/B3: 2.96472
  Sterimol/B4: 4.84765  Sterimol/L: 17.9893 
 
 Surface and Volume Properties
  Accessible surface: 496.554  Positive charged surface: 348.987  Negative charged surface: 147.567  Volume: 221.75
  Hydrophobic surface: 405.723  Hydrophilic surface: 90.831
 
 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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Parent related molecule:


MMs02288847
NCID-ZINC01648789