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PUBCHEM-ZINC00955867

 MMsINC code: MMs02744247
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-/m1/s1

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Potential Energy
Epot(MMFF94)=105.777 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: 0.189902  Sterimol/B1: 2.2409  Sterimol/B2: 4.36906  Sterimol/B3: 5.08236
  Sterimol/B4: 11.0694  Sterimol/L: 15.3898 
 
 Surface and Volume Properties
  Accessible surface: 636.099  Positive charged surface: 361.555  Negative charged surface: 274.544  Volume: 367.75
  Hydrophobic surface: 506.347  Hydrophilic surface: 129.752
 
 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.