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PUBCHEM-ZINC05424291

 MMsINC code: MMs03265885
Type: Neutral
Formula: C8H13N3O3
SMILES:   OCCn1c(cnc1[N+](=O)[O-])CCC
InChI:   InChI=1/C8H13N3O3/c1-2-3-7-6-9-8(11(13)14)10(7)4-5-12/h6,12H,2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: -2.10292  SlogP: 1.00247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110305  Sterimol/B1: 2.62557  Sterimol/B2: 3.19845  Sterimol/B3: 4.77793
  Sterimol/B4: 5.07404  Sterimol/L: 11.716 
 
 Surface and Volume Properties
  Accessible surface: 387.95  Positive charged surface: 247.694  Negative charged surface: 140.255  Volume: 184.25
  Hydrophobic surface: 204.922  Hydrophilic surface: 183.028
 
 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.