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IBS-ZINC04079753

 MMsINC code: MMs01878597
Type: Neutral
Formula: C20H19N5O2
SMILES:   Oc1ccc(cc1)C1N2C(NC(=N1)Nc1ccc(cc1)C)=NC(=CC2=O)C
InChI:   InChI=1/C20H19N5O2/c1-12-3-7-15(8-4-12)22-19-23-18(14-5-9-16(26)10-6-14)25-17(27)11-13(2)21-20(25)24-19/h3-11,18,26H,1-2H3,(H2,21,22,23,24)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=34.1204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.405 g/mol  logS: -4.76459  SlogP: 2.96802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118603  Sterimol/B1: 3.39381  Sterimol/B2: 5.22501  Sterimol/B3: 5.5266
  Sterimol/B4: 7.79971  Sterimol/L: 15.8326 
 
 Surface and Volume Properties
  Accessible surface: 621.715  Positive charged surface: 375.61  Negative charged surface: 246.105  Volume: 339
  Hydrophobic surface: 469.768  Hydrophilic surface: 151.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.