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CHEMSTAR-ZINC04066972

 MMsINC code: MMs01095621
Type: Neutral
Formula: C21H17N5O2
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)-c1ccccc1)CC=C
InChI:   InChI=1/C21H17N5O2/c1-2-12-26-18-11-7-6-10-15(18)19(21(26)28)24-25-20(27)17-13-16(22-23-17)14-8-4-3-5-9-14/h2-11,13H,1,12H2,(H,22,23)(H,25,27)/b24-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.4 g/mol  logS: -5.56226  SlogP: 2.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00979374  Sterimol/B1: 2.097  Sterimol/B2: 2.43217  Sterimol/B3: 3.63255
  Sterimol/B4: 9.49239  Sterimol/L: 20.2964 
 
 Surface and Volume Properties
  Accessible surface: 650.423  Positive charged surface: 354.296  Negative charged surface: 296.127  Volume: 350.125
  Hydrophobic surface: 439.601  Hydrophilic surface: 210.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.