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IBS-ZINC05342737

 MMsINC code: MMs01940332
Type: Neutral
Formula: C18H18N4O4
SMILES:   O(C)c1ccccc1C(=O)NCCc1nc2cc([N+](=O)[O-])ccc2n1C
InChI:   InChI=1/C18H18N4O4/c1-21-15-8-7-12(22(24)25)11-14(15)20-17(21)9-10-19-18(23)13-5-3-4-6-16(13)26-2/h3-8,11H,9-10H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.366 g/mol  logS: -4.34652  SlogP: 2.82177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595591  Sterimol/B1: 2.14069  Sterimol/B2: 2.79013  Sterimol/B3: 6.04242
  Sterimol/B4: 6.72847  Sterimol/L: 19.5182 
 
 Surface and Volume Properties
  Accessible surface: 613.155  Positive charged surface: 378.309  Negative charged surface: 234.846  Volume: 324.75
  Hydrophobic surface: 467.556  Hydrophilic surface: 145.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.