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ASINEX-ZINC04750507

 MMsINC code: MMs00369279
Type: Neutral
Formula: C11H10BrN5O3
SMILES:   Brc1ccccc1C(=O)NNc1[nH]nc(C)c1[N+](=O)[O-]
InChI:   InChI=1/C11H10BrN5O3/c1-6-9(17(19)20)10(14-13-6)15-16-11(18)7-4-2-3-5-8(7)12/h2-5H,1H3,(H,16,18)(H2,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.137 g/mol  logS: -3.99347  SlogP: 2.14572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824813  Sterimol/B1: 2.8612  Sterimol/B2: 2.8691  Sterimol/B3: 3.36096
  Sterimol/B4: 6.00756  Sterimol/L: 15.4334 
 
 Surface and Volume Properties
  Accessible surface: 507.548  Positive charged surface: 200.24  Negative charged surface: 307.308  Volume: 252.5
  Hydrophobic surface: 335.413  Hydrophilic surface: 172.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.