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ASINEX-ZINC00863199

 MMsINC code: MMs00198320
Type: Tautomer
Formula: C14H12BrN3O3
SMILES:   Brc1cc(cc(OC)c1O)\C=N/NC(=O)c1ccncc1
InChI:   InChI=1/C14H12BrN3O3/c1-21-12-7-9(6-11(15)13(12)19)8-17-18-14(20)10-2-4-16-5-3-10/h2-8,19H,1H3,(H,18,20)/b17-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.27 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.172 g/mol  logS: -3.05883  SlogP: 2.3222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410536  Sterimol/B1: 2.38283  Sterimol/B2: 4.37623  Sterimol/B3: 4.7144
  Sterimol/B4: 5.14073  Sterimol/L: 16.0909 
 
 Surface and Volume Properties
  Accessible surface: 514.078  Positive charged surface: 318.812  Negative charged surface: 195.267  Volume: 277.25
  Hydrophobic surface: 367.101  Hydrophilic surface: 146.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00198319
ASINEX-ZINC00863199