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ACROSORGANICS-ZINC05114653

 MMsINC code: MMs00018664
Type: Neutral
Formula: C11H21N5O
SMILES:   O=C1N=C(NC(=N1)NCCCC)NCCCC
InChI:   InChI=1/C11H21N5O/c1-3-5-7-12-9-14-10(13-8-6-4-2)16-11(17)15-9/h3-8H2,1-2H3,(H3,12,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-58.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.323 g/mol  logS: -2.70291  SlogP: 1.201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137123  Sterimol/B1: 2.11304  Sterimol/B2: 2.37526  Sterimol/B3: 2.37622
  Sterimol/B4: 6.07608  Sterimol/L: 19.4359 
 
 Surface and Volume Properties
  Accessible surface: 528.395  Positive charged surface: 407.286  Negative charged surface: 121.109  Volume: 242.875
  Hydrophobic surface: 319.545  Hydrophilic surface: 208.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.