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CHEMBLOCK-ZINC00716843

 MMsINC code: MMs00507942
Type: Neutral
Formula: C16H14BrN3O2
SMILES:   Brc1cc(ccc1)C(=O)N1N=C(CC1(O)c1ccncc1)C
InChI:   InChI=1/C16H14BrN3O2/c1-11-10-16(22,13-5-7-18-8-6-13)20(19-11)15(21)12-3-2-4-14(17)9-12/h2-9,22H,10H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.211 g/mol  logS: -3.45475  SlogP: 3.2227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144166  Sterimol/B1: 2.15424  Sterimol/B2: 4.16117  Sterimol/B3: 4.39348
  Sterimol/B4: 8.19669  Sterimol/L: 14.0826 
 
 Surface and Volume Properties
  Accessible surface: 532.753  Positive charged surface: 291.609  Negative charged surface: 241.143  Volume: 296
  Hydrophobic surface: 457.745  Hydrophilic surface: 75.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.