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IBS-ZINC00102318

 MMsINC code: MMs01729974
Type: Neutral
Formula: C14H19N3O5
SMILES:   O(C)c1cc(C(=O)N2CCN(CC2)C)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C14H19N3O5/c1-15-4-6-16(7-5-15)14(18)10-8-12(21-2)13(22-3)9-11(10)17(19)20/h8-9H,4-7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.322 g/mol  logS: -2.36274  SlogP: 0.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148433  Sterimol/B1: 2.28301  Sterimol/B2: 5.65508  Sterimol/B3: 5.80275
  Sterimol/B4: 6.04779  Sterimol/L: 14.9292 
 
 Surface and Volume Properties
  Accessible surface: 522.947  Positive charged surface: 406.789  Negative charged surface: 116.159  Volume: 279.125
  Hydrophobic surface: 412.845  Hydrophilic surface: 110.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01729975
IBS-ZINC00102318