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ASINEX-ZINC00626343

 MMsINC code: MMs00142665
Type: Neutral
Formula: C19H17BrN4O4
SMILES:   Brc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C19H17BrN4O4/c1-23-16-15(17(26)22-19(23)27)24(18(20)21-16)9-12(25)10-28-14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,25H,9-10H2,1H3,(H,22,26,27)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1565 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: 0.0748885  Sterimol/B1: 4.06421  Sterimol/B2: 4.88591  Sterimol/B3: 4.98065
  Sterimol/B4: 5.57215  Sterimol/L: 18.4132 
 
 Surface and Volume Properties
  Accessible surface: 639.577  Positive charged surface: 348.704  Negative charged surface: 279.325  Volume: 356.75
  Hydrophobic surface: 472.058  Hydrophilic surface: 167.519
 
 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.