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IBS-ZINC05164801

 MMsINC code: MMs01927111
Type: Neutral
Formula: C15H24N6O4
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])NCC1OCCC1)C
InChI:   InChI=1/C15H24N6O4/c1-9-7-20(8-10(2)25-9)14-12(21(22)23)13(16)18-15(19-14)17-6-11-4-3-5-24-11/h9-11H,3-8H2,1-2H3,(H3,16,17,18,19)/t9-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.395 g/mol  logS: -3.3879  SlogP: 1.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112826  Sterimol/B1: 2.30724  Sterimol/B2: 2.45219  Sterimol/B3: 7.10316
  Sterimol/B4: 8.33133  Sterimol/L: 16.0621 
 
 Surface and Volume Properties
  Accessible surface: 631.353  Positive charged surface: 467.23  Negative charged surface: 164.123  Volume: 320.875
  Hydrophobic surface: 385.2  Hydrophilic surface: 246.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.