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CHEMBRIDGE-ZINC00197235

 MMsINC code: MMs00594869
Type: Neutral
Formula: C20H16N4O2
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cc(O)ccc1)C)-c1ccccc1
InChI:   InChI=1/C20H16N4O2/c1-12-17-18(13-6-5-9-15(25)10-13)16(11-21)19(22)26-20(17)24(23-12)14-7-3-2-4-8-14/h2-10,18,25H,22H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=92.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -4.70406  SlogP: 3.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141627  Sterimol/B1: 2.50913  Sterimol/B2: 2.57016  Sterimol/B3: 6.78351
  Sterimol/B4: 8.23487  Sterimol/L: 16.1807 
 
 Surface and Volume Properties
  Accessible surface: 583.263  Positive charged surface: 320.805  Negative charged surface: 262.458  Volume: 326.25
  Hydrophobic surface: 401.76  Hydrophilic surface: 181.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.