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PUBCHEM-ZINC05030030

 MMsINC code: MMs03190726
Type: Neutral
Formula: C11H20N6O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])NCCC(C)C
InChI:   InChI=1/C11H20N6O3/c1-7(2)3-4-14-11-15-9(12)8(17(19)20)10(16-11)13-5-6-18/h7,18H,3-6H2,1-2H3,(H4,12,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.32 g/mol  logS: -2.97291  SlogP: 0.8292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337447  Sterimol/B1: 2.56735  Sterimol/B2: 3.50861  Sterimol/B3: 3.77298
  Sterimol/B4: 6.95195  Sterimol/L: 16.3756 
 
 Surface and Volume Properties
  Accessible surface: 554.464  Positive charged surface: 395.82  Negative charged surface: 158.644  Volume: 262.125
  Hydrophobic surface: 252.672  Hydrophilic surface: 301.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.