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PUBCHEM-ZINC05420560

 MMsINC code: MMs03263888
Type: Neutral
Formula: C10H14N2O5
SMILES:   Oc1cc([N+](=O)[O-])ccc1N(CCO)CCO
InChI:   InChI=1/C10H14N2O5/c13-5-3-11(4-6-14)9-2-1-8(12(16)17)7-10(9)15/h1-2,7,13-15H,3-6H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.231 g/mol  logS: -1.33549  SlogP: 0.0914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210344  Sterimol/B1: 2.82519  Sterimol/B2: 2.91898  Sterimol/B3: 4.51088
  Sterimol/B4: 5.71697  Sterimol/L: 12.4904 
 
 Surface and Volume Properties
  Accessible surface: 433.385  Positive charged surface: 275.518  Negative charged surface: 157.868  Volume: 213.625
  Hydrophobic surface: 221.598  Hydrophilic surface: 211.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.