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PUBCHEM-ZINC02009221

 MMsINC code: MMs02848154
Type: Neutral
Formula: C15H21N3O6
SMILES:   Oc1c(cc(cc1[N+](=O)[O-])C(OC)=O)C(=O)NCCN(CC)CC
InChI:   InChI=1/C15H21N3O6/c1-4-17(5-2)7-6-16-14(20)11-8-10(15(21)24-3)9-12(13(11)19)18(22)23/h8-9,19H,4-7H2,1-3H3,(H,16,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.348 g/mol  logS: -2.89333  SlogP: 1.1586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392533  Sterimol/B1: 2.24587  Sterimol/B2: 3.53752  Sterimol/B3: 5.07313
  Sterimol/B4: 7.97071  Sterimol/L: 16.6052 
 
 Surface and Volume Properties
  Accessible surface: 606.49  Positive charged surface: 402.378  Negative charged surface: 204.111  Volume: 309.75
  Hydrophobic surface: 371.595  Hydrophilic surface: 234.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02848155
PUBCHEM-ZINC02009221