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ENAMINE-ZINC03415733

 MMsINC code: MMs01428636
Type: Neutral
Formula: C19H17N3O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H17N3O4/c1-13-18(14(2)21(20-13)16-8-4-3-5-9-16)19(23)26-12-15-7-6-10-17(11-15)22(24)25/h3-11H,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -5.10543  SlogP: 4.02074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093258  Sterimol/B1: 2.26  Sterimol/B2: 3.9774  Sterimol/B3: 4.51581
  Sterimol/B4: 9.25023  Sterimol/L: 16.8764 
 
 Surface and Volume Properties
  Accessible surface: 621.415  Positive charged surface: 299.745  Negative charged surface: 321.67  Volume: 324.875
  Hydrophobic surface: 483.783  Hydrophilic surface: 137.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.