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CHEMBRIDGE-ZINC04964537

 MMsINC code: MMs00816072
Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1ccccc1O
InChI:   InChI=1/C13H10BrN3O2/c14-11-5-10(6-15-8-11)13(19)17-16-7-9-3-1-2-4-12(9)18/h1-8,18H,(H,17,19)/b16-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.00845  SlogP: 2.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314455  Sterimol/B1: 2.097  Sterimol/B2: 2.89728  Sterimol/B3: 3.69891
  Sterimol/B4: 6.0705  Sterimol/L: 15.3077 
 
 Surface and Volume Properties
  Accessible surface: 491.554  Positive charged surface: 253.342  Negative charged surface: 238.212  Volume: 251.875
  Hydrophobic surface: 349.846  Hydrophilic surface: 141.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.