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PUBCHEM-ZINC04306432

 MMsINC code: MMs03112776
Type: Neutral
Formula: C14H22N6O3
SMILES:   O1CCN(CC1)c1nc(nc(N)c1[N+](=O)[O-])N1CCCCCC1
InChI:   InChI=1/C14H22N6O3/c15-12-11(20(21)22)13(18-7-9-23-10-8-18)17-14(16-12)19-5-3-1-2-4-6-19/h1-10H2,(H2,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.369 g/mol  logS: -3.12533  SlogP: 1.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108502  Sterimol/B1: 2.61037  Sterimol/B2: 3.58576  Sterimol/B3: 3.71485
  Sterimol/B4: 7.74301  Sterimol/L: 13.6988 
 
 Surface and Volume Properties
  Accessible surface: 548.716  Positive charged surface: 418.849  Negative charged surface: 129.867  Volume: 292.5
  Hydrophobic surface: 363.659  Hydrophilic surface: 185.057
 
 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.