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CHEMDIV-ZINC06739367

 MMsINC code: MMs01007741
Type: Neutral
Formula: C21H20N6O3
SMILES:   O=C1N(Cc2ccc(cc2)C)C(=O)N(c2ncccc12)CC(=O)Nc1[nH]nc(c1)C
InChI:   InChI=1/C21H20N6O3/c1-13-5-7-15(8-6-13)11-27-20(29)16-4-3-9-22-19(16)26(21(27)30)12-18(28)23-17-10-14(2)24-25-17/h3-10H,11-12H2,1-2H3,(H2,23,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.43 g/mol  logS: -4.07798  SlogP: 2.90904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100409  Sterimol/B1: 2.88391  Sterimol/B2: 3.02679  Sterimol/B3: 5.18212
  Sterimol/B4: 8.83937  Sterimol/L: 18.9595 
 
 Surface and Volume Properties
  Accessible surface: 675.431  Positive charged surface: 430.895  Negative charged surface: 244.536  Volume: 372.625
  Hydrophobic surface: 513.093  Hydrophilic surface: 162.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.