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ASINEX-ZINC00631136

 MMsINC code: MMs00143527
Type: Tautomer
Formula: C19H13BrN4
SMILES:   Brc1ccc(NC=2n3c(nc4c3cccc4)C(C#N)=C(C=2)C)cc1
InChI:   InChI=1/C19H13BrN4/c1-12-10-18(22-14-8-6-13(20)7-9-14)24-17-5-3-2-4-16(17)23-19(24)15(12)11-21/h2-10,22H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.245 g/mol  logS: -6.18451  SlogP: 5.01998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133969  Sterimol/B1: 2.79123  Sterimol/B2: 3.47279  Sterimol/B3: 4.46313
  Sterimol/B4: 7.79852  Sterimol/L: 14.4215 
 
 Surface and Volume Properties
  Accessible surface: 553.89  Positive charged surface: 258.518  Negative charged surface: 295.372  Volume: 318
  Hydrophobic surface: 446.787  Hydrophilic surface: 107.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00143526
ASINEX-ZINC00631136