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OTAVA-ZINC00645509

 MMsINC code: MMs02555848
Type: Neutral
Formula: C20H18BrN5O2
SMILES:   Brc1cc(ccc1)C1n2ncnc2NC(C)=C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C20H18BrN5O2/c1-12-17(19(27)25-15-6-8-16(28-2)9-7-15)18(13-4-3-5-14(21)10-13)26-20(24-12)22-11-23-26/h3-11,18H,1-2H3,(H,25,27)(H,22,23,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=97.9047 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: 0.120714  Sterimol/B1: 2.44896  Sterimol/B2: 4.73788  Sterimol/B3: 5.19122
  Sterimol/B4: 9.10725  Sterimol/L: 17.9917 
 
 Surface and Volume Properties
  Accessible surface: 643.601  Positive charged surface: 363.289  Negative charged surface: 280.312  Volume: 369.375
  Hydrophobic surface: 501.448  Hydrophilic surface: 142.153
 
 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.