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PUBCHEM-ZINC04306239

 MMsINC code: MMs03112699
Type: Neutral
Formula: C11H18N6O3
SMILES:   OCCNc1nc(nc(N)c1[N+](=O)[O-])N1CCCCC1
InChI:   InChI=1/C11H18N6O3/c12-9-8(17(19)20)10(13-4-7-18)15-11(14-9)16-5-2-1-3-6-16/h18H,1-7H2,(H3,12,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.304 g/mol  logS: -2.29859  SlogP: 0.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520781  Sterimol/B1: 2.94915  Sterimol/B2: 3.52437  Sterimol/B3: 3.84964
  Sterimol/B4: 6.89178  Sterimol/L: 14.0694 
 
 Surface and Volume Properties
  Accessible surface: 510.807  Positive charged surface: 372.677  Negative charged surface: 138.13  Volume: 253.25
  Hydrophobic surface: 269.972  Hydrophilic surface: 240.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.