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PUBCHEM-ZINC01567195

 MMsINC code: MMs02814697
Type: Neutral
Formula: C9H15N3O3
SMILES:   OCCCCCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C9H15N3O3/c13-8-4-2-1-3-6-11-7-5-10-9(11)12(14)15/h5,7,13H,1-4,6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: -1.87962  SlogP: 1.6104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635066  Sterimol/B1: 2.097  Sterimol/B2: 2.92072  Sterimol/B3: 3.80412
  Sterimol/B4: 5.87841  Sterimol/L: 14.8016 
 
 Surface and Volume Properties
  Accessible surface: 440.59  Positive charged surface: 300.375  Negative charged surface: 140.215  Volume: 203.25
  Hydrophobic surface: 268.342  Hydrophilic surface: 172.248
 
 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.