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PUBCHEM-ZINC04306431

 MMsINC code: MMs03112775
Type: Neutral
Formula: C13H20N6O3
SMILES:   O1CCN(CC1)c1nc(nc(N)c1[N+](=O)[O-])N1CCCCC1
InChI:   InChI=1/C13H20N6O3/c14-11-10(19(20)21)12(17-6-8-22-9-7-17)16-13(15-11)18-4-2-1-3-5-18/h1-9H2,(H2,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.342 g/mol  logS: -2.92356  SlogP: 0.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100949  Sterimol/B1: 3.16719  Sterimol/B2: 3.2344  Sterimol/B3: 3.97449
  Sterimol/B4: 7.04023  Sterimol/L: 13.5269 
 
 Surface and Volume Properties
  Accessible surface: 528.207  Positive charged surface: 404.688  Negative charged surface: 123.519  Volume: 275.625
  Hydrophobic surface: 343.51  Hydrophilic surface: 184.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.