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PUBCHEM-ZINC02798023

 MMsINC code: MMs02929544
Type: Neutral
Formula: C21H19N5O2
SMILES:   o1nc(cc1-c1ccc(cc1)C)C(=O)Nc1ncn(n1)Cc1ccc(cc1)C
InChI:   InChI=1/C21H19N5O2/c1-14-3-7-16(8-4-14)12-26-13-22-21(24-26)23-20(27)18-11-19(28-25-18)17-9-5-15(2)6-10-17/h3-11,13H,12H2,1-2H3,(H,23,24,27)

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Potential Energy
Epot(MMFF94)=76.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -6.35931  SlogP: 4.11694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274279  Sterimol/B1: 2.31209  Sterimol/B2: 2.92897  Sterimol/B3: 4.63848
  Sterimol/B4: 8.21044  Sterimol/L: 21.8323 
 
 Surface and Volume Properties
  Accessible surface: 682.443  Positive charged surface: 408.388  Negative charged surface: 274.056  Volume: 356.25
  Hydrophobic surface: 553.177  Hydrophilic surface: 129.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.