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ENAMINE-ZINC03263671

 MMsINC code: MMs01338243
Type: Neutral
Formula: C22H14BrN3O3
SMILES:   Brc1ccc(cc1)-c1nn2c(c1)-c1c(OC2c2cc([N+](=O)[O-])ccc2)cccc1
InChI:   InChI=1/C22H14BrN3O3/c23-16-10-8-14(9-11-16)19-13-20-18-6-1-2-7-21(18)29-22(25(20)24-19)15-4-3-5-17(12-15)26(27)28/h1-13,22H/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=135.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.276 g/mol  logS: -8.23376  SlogP: 5.9226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903641  Sterimol/B1: 2.35213  Sterimol/B2: 3.00571  Sterimol/B3: 4.54324
  Sterimol/B4: 11.3468  Sterimol/L: 16.1197 
 
 Surface and Volume Properties
  Accessible surface: 644.282  Positive charged surface: 255.799  Negative charged surface: 388.483  Volume: 364.375
  Hydrophobic surface: 525.987  Hydrophilic surface: 118.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.