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IBS-ZINC05156588

 MMsINC code: MMs01925263
Type: Neutral
Formula: C15H26N6O3
SMILES:   O1C(CN(CC1C)c1nc(nc(N)c1[N+](=O)[O-])NCCC(C)C)C
InChI:   InChI=1/C15H26N6O3/c1-9(2)5-6-17-15-18-13(16)12(21(22)23)14(19-15)20-7-10(3)24-11(4)8-20/h9-11H,5-8H2,1-4H3,(H3,16,17,18,19)/t10-,11+

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Potential Energy
Epot(MMFF94)=80.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.412 g/mol  logS: -4.2523  SlogP: 2.0386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107389  Sterimol/B1: 2.35484  Sterimol/B2: 2.41933  Sterimol/B3: 7.19508
  Sterimol/B4: 7.79752  Sterimol/L: 16.4615 
 
 Surface and Volume Properties
  Accessible surface: 631.92  Positive charged surface: 454.15  Negative charged surface: 177.77  Volume: 323.5
  Hydrophobic surface: 353.546  Hydrophilic surface: 278.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.