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ASINEX-ZINC04386103

 MMsINC code: MMs00330796
Type: Neutral
Formula: C13H20N4O3
SMILES:   O=C(NC1CCCCCC1)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C13H20N4O3/c1-10-14-8-13(17(19)20)16(10)9-12(18)15-11-6-4-2-3-5-7-11/h8,11H,2-7,9H2,1H3,(H,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.328 g/mol  logS: -3.13582  SlogP: 2.20512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109207  Sterimol/B1: 2.02331  Sterimol/B2: 2.71475  Sterimol/B3: 4.24645
  Sterimol/B4: 7.64264  Sterimol/L: 13.9872 
 
 Surface and Volume Properties
  Accessible surface: 507.306  Positive charged surface: 335.679  Negative charged surface: 171.627  Volume: 264.75
  Hydrophobic surface: 388.958  Hydrophilic surface: 118.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.