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PUBCHEM-ZINC00955868

MMsINC code: MMs02744248

Type: Neutral
Formula: C20H18BrN5O2
SMILES:   Brc1cc(ccc1OC)C1n2ncnc2NC(C)=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C20H18BrN5O2/c1-12-17(19(27)25-14-6-4-3-5-7-14)18(26-20(24-12)22-11-23-26)13-8-9-16(28-2)15(21)10-13/h3-11,18H,1-2H3,(H,25,27)(H,22,23,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=103.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.301 g/mol  logS: -5.91785  SlogP: 4.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192415  Sterimol/B1: 2.48478  Sterimol/B2: 4.49464  Sterimol/B3: 5.01808
  Sterimol/B4: 11.2814  Sterimol/L: 15.5111 
 
 Surface and Volume Properties
  Accessible surface: 641.69  Positive charged surface: 365.091  Negative charged surface: 276.599  Volume: 365.5
  Hydrophobic surface: 507.316  Hydrophilic surface: 134.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.