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ASINEX-ZINC04595607

 MMsINC code: MMs00354573
Type: Neutral
Formula: C18H19BrN6
SMILES:   Brc1ccc(cc1)/C(=N/Nc1nc(nc(-n2nc(cc2C)C)c1)C)/C
InChI:   InChI=1/C18H19BrN6/c1-11-9-12(2)25(24-11)18-10-17(20-14(4)21-18)23-22-13(3)15-5-7-16(19)8-6-15/h5-10H,1-4H3,(H,20,21,23)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.296 g/mol  logS: -4.70182  SlogP: 4.18616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129767  Sterimol/B1: 2.38596  Sterimol/B2: 2.51665  Sterimol/B3: 3.83838
  Sterimol/B4: 8.34253  Sterimol/L: 19.8228 
 
 Surface and Volume Properties
  Accessible surface: 659.882  Positive charged surface: 352.329  Negative charged surface: 307.553  Volume: 351.125
  Hydrophobic surface: 577.873  Hydrophilic surface: 82.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.