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OTAVA-ZINC01806031

 MMsINC code: MMs02564459
Type: Neutral
Formula: C21H15BrN8O2
SMILES:   Brc1cc2c(N=C(NC2=O)c2c3nc(C#N)c(nc3n(CC3OCCC3)c2N)C#N)cc1
InChI:   InChI=1/C21H15BrN8O2/c22-10-3-4-13-12(6-10)21(31)29-19(27-13)16-17-20(28-15(8-24)14(7-23)26-17)30(18(16)25)9-11-2-1-5-32-11/h3-4,6,11H,1-2,5,9,25H2,(H,27,29,31)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=93.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.309 g/mol  logS: -6.13065  SlogP: 2.78647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816595  Sterimol/B1: 2.77773  Sterimol/B2: 4.22773  Sterimol/B3: 6.01689
  Sterimol/B4: 8.42347  Sterimol/L: 19.104 
 
 Surface and Volume Properties
  Accessible surface: 713.733  Positive charged surface: 386.389  Negative charged surface: 327.344  Volume: 395.625
  Hydrophobic surface: 407.812  Hydrophilic surface: 305.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.