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IBS-ZINC06661482

 MMsINC code: MMs01961913
Type: Ionized
Formula: C13H16N3O4-
SMILES:   O=C([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)/p-1/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -2.06971  SlogP: 0.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540217  Sterimol/B1: 2.41668  Sterimol/B2: 3.47493  Sterimol/B3: 3.93566
  Sterimol/B4: 4.63524  Sterimol/L: 16.1684 
 
 Surface and Volume Properties
  Accessible surface: 500.07  Positive charged surface: 291.397  Negative charged surface: 208.673  Volume: 253.375
  Hydrophobic surface: 299.385  Hydrophilic surface: 200.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01961912
IBS-ZINC06661482