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ENAMINE-ZINC03410493

 MMsINC code: MMs01425398
Type: Ionized
Formula: C13H9BrN3O2-
SMILES:   Brc1cc(ccc1)-c1nn(cc1C(=O)[O-])CCC#N
InChI:   InChI=1/C13H10BrN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.138 g/mol  logS: -3.68964  SlogP: 1.85618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948675  Sterimol/B1: 2.30391  Sterimol/B2: 2.38565  Sterimol/B3: 5.25755
  Sterimol/B4: 7.59199  Sterimol/L: 15.0001 
 
 Surface and Volume Properties
  Accessible surface: 506.937  Positive charged surface: 221.935  Negative charged surface: 285.003  Volume: 254.25
  Hydrophobic surface: 311.841  Hydrophilic surface: 195.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01425397
ENAMINE-ZINC03410493