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IBS-ZINC04306254

 MMsINC code: MMs01883729
Type: Neutral
Formula: C15H24N6O3
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])N1CCCCC1)C
InChI:   InChI=1/C15H24N6O3/c1-10-8-20(9-11(2)24-10)14-12(21(22)23)13(16)17-15(18-14)19-6-4-3-5-7-19/h10-11H,3-9H2,1-2H3,(H2,16,17,18)/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.396 g/mol  logS: -3.57798  SlogP: 1.5709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166971  Sterimol/B1: 2.46379  Sterimol/B2: 2.72698  Sterimol/B3: 7.03533
  Sterimol/B4: 8.06235  Sterimol/L: 14.1793 
 
 Surface and Volume Properties
  Accessible surface: 585.9  Positive charged surface: 428.524  Negative charged surface: 157.376  Volume: 311.125
  Hydrophobic surface: 367.623  Hydrophilic surface: 218.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.