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IBS-ZINC06661482

MMsINC code: MMs01961912

Type: Neutral
Formula: C13H17N3O4
SMILES:   OC(=O)C1CCC(CC1)CNc1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H17N3O4/c17-13(18)10-3-1-9(2-4-10)7-14-12-6-5-11(8-15-12)16(19)20/h5-6,8-10H,1-4,7H2,(H,14,15)(H,17,18)/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.296 g/mol  logS: -1.80926  SlogP: 2.2927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821505  Sterimol/B1: 2.45447  Sterimol/B2: 3.91921  Sterimol/B3: 4.19709
  Sterimol/B4: 4.73379  Sterimol/L: 15.6714 
 
 Surface and Volume Properties
  Accessible surface: 491.705  Positive charged surface: 305.688  Negative charged surface: 186.018  Volume: 253
  Hydrophobic surface: 291.267  Hydrophilic surface: 200.438
 
 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


MMs01961913
IBS-ZINC06661482