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ASINEX-ZINC04798013

 MMsINC code: MMs00371396
Type: Neutral
Formula: C19H19N3O3
SMILES:   Oc1cc2n(c(\C=C\N(C)C)c([N+](=O)[O-])c2cc1)-c1ccc(cc1)C
InChI:   InChI=1/C19H19N3O3/c1-13-4-6-14(7-5-13)21-17(10-11-20(2)3)19(22(24)25)16-9-8-15(23)12-18(16)21/h4-12,23H,1-3H3/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.379 g/mol  logS: -4.59179  SlogP: 4.08502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897889  Sterimol/B1: 1.969  Sterimol/B2: 3.18495  Sterimol/B3: 3.65273
  Sterimol/B4: 11.5536  Sterimol/L: 14.4702 
 
 Surface and Volume Properties
  Accessible surface: 594.616  Positive charged surface: 364.656  Negative charged surface: 224.24  Volume: 327.5
  Hydrophobic surface: 471.169  Hydrophilic surface: 123.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.