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CHEMBLOCK-ZINC04358639

 MMsINC code: MMs00549144
Type: Neutral
Formula: C10H15N3O3
SMILES:   OCCNCCNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H15N3O3/c14-8-7-11-5-6-12-9-3-1-2-4-10(9)13(15)16/h1-4,11-12,14H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -1.53597  SlogP: 0.5886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249292  Sterimol/B1: 2.47613  Sterimol/B2: 2.55944  Sterimol/B3: 2.97382
  Sterimol/B4: 6.74705  Sterimol/L: 14.7033 
 
 Surface and Volume Properties
  Accessible surface: 462.314  Positive charged surface: 296.442  Negative charged surface: 165.872  Volume: 212
  Hydrophobic surface: 307.5  Hydrophilic surface: 154.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00549145
CHEMBLOCK-ZINC04358639