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OTAVA-ZINC01806045

 MMsINC code: MMs02564465
Type: Ionized
Formula: C20H17BrN9O+
SMILES:   Brc1cc2c(nc(nc2O)-c2c3nc(C#N)c(nc3n(CC[NH+](C)C)c2N)C#N)cc1
InChI:   InChI=1/C20H16BrN9O/c1-29(2)5-6-30-17(24)15(16-19(30)27-14(9-23)13(8-22)25-16)18-26-12-4-3-10(21)7-11(12)20(31)28-18/h3-4,7H,5-6,24H2,1-2H3,(H,26,28,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.322 g/mol  logS: -6.11917  SlogP: 1.24607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574285  Sterimol/B1: 2.19511  Sterimol/B2: 2.95149  Sterimol/B3: 4.89827
  Sterimol/B4: 9.87311  Sterimol/L: 19.1893 
 
 Surface and Volume Properties
  Accessible surface: 713.72  Positive charged surface: 410.725  Negative charged surface: 297.781  Volume: 398.125
  Hydrophobic surface: 354.784  Hydrophilic surface: 358.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02564464
OTAVA-ZINC01806045