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ASINEX-ZINC00678535

 MMsINC code: MMs00148555
Type: Neutral
Formula: C19H17BrN4O4
SMILES:   Brc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17BrN4O4/c1-23-16-15(17(26)22-19(23)27)24(18(20)21-16)9-13(25)10-28-14-7-6-11-4-2-3-5-12(11)8-14/h2-8,13,25H,9-10H2,1H3,(H,22,26,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.273 g/mol  logS: -6.00651  SlogP: 2.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539075  Sterimol/B1: 2.99579  Sterimol/B2: 3.91069  Sterimol/B3: 4.60804
  Sterimol/B4: 6.17426  Sterimol/L: 20.0476 
 
 Surface and Volume Properties
  Accessible surface: 643.771  Positive charged surface: 351.004  Negative charged surface: 281.771  Volume: 357
  Hydrophobic surface: 470.541  Hydrophilic surface: 173.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.