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CHEMBRIDGE-ZINC01063925

 MMsINC code: MMs00656505
Type: Neutral
Formula: C21H18N4O2
SMILES:   o1nc(cc1-c1ccccc1)C(=O)Nc1nn(cc1)Cc1ccc(cc1)C
InChI:   InChI=1/C21H18N4O2/c1-15-7-9-16(10-8-15)14-25-12-11-20(23-25)22-21(26)18-13-19(27-24-18)17-5-3-2-4-6-17/h2-13H,14H2,1H3,(H,22,23,26)

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Potential Energy
Epot(MMFF94)=85.1074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.43245  SlogP: 4.41352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322305  Sterimol/B1: 2.33298  Sterimol/B2: 2.83523  Sterimol/B3: 4.70086
  Sterimol/B4: 8.22716  Sterimol/L: 20.8878 
 
 Surface and Volume Properties
  Accessible surface: 656.116  Positive charged surface: 367.426  Negative charged surface: 288.69  Volume: 344.25
  Hydrophobic surface: 525.383  Hydrophilic surface: 130.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.