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OTAVA-ZINC01806033

 MMsINC code: MMs02564460
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-/m0/s1

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Potential Energy
Epot(MMFF94)=92.1154 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: 0.0910038  Sterimol/B1: 2.71694  Sterimol/B2: 4.32447  Sterimol/B3: 5.95772
  Sterimol/B4: 8.83501  Sterimol/L: 18.5052 
 
 Surface and Volume Properties
  Accessible surface: 713.439  Positive charged surface: 388.338  Negative charged surface: 325.1  Volume: 394.375
  Hydrophobic surface: 408.618  Hydrophilic surface: 304.821
 
 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.