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IBS-ZINC05160432

 MMsINC code: MMs01925834
Type: Neutral
Formula: C11H21N7O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])NCCCN(C)C
InChI:   InChI=1/C11H21N7O3/c1-17(2)6-3-4-14-11-15-9(12)8(18(20)21)10(16-11)13-5-7-19/h19H,3-7H2,1-2H3,(H4,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=22.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.335 g/mol  logS: -1.51315  SlogP: -0.2652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266163  Sterimol/B1: 2.42842  Sterimol/B2: 3.82049  Sterimol/B3: 5.0712
  Sterimol/B4: 5.67684  Sterimol/L: 17.417 
 
 Surface and Volume Properties
  Accessible surface: 577.957  Positive charged surface: 459.805  Negative charged surface: 118.152  Volume: 278.125
  Hydrophobic surface: 314.147  Hydrophilic surface: 263.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01925835
IBS-ZINC05160432