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PUBCHEM-ZINC05543553

 MMsINC code: MMs03302805
Type: Tautomer
Formula: C22H19N5O2
SMILES:   O=C1N(N=C(CC1C1C(=NNC1=O)C)c1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C22H19N5O2/c1-13-20(21(28)25-24-13)16-11-19(17-12-23-18-10-6-5-9-15(17)18)26-27(22(16)29)14-7-3-2-4-8-14/h2-10,12,16,20,23H,11H2,1H3,(H,25,28)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.427 g/mol  logS: -4.48735  SlogP: 3.047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142969  Sterimol/B1: 2.52238  Sterimol/B2: 3.97176  Sterimol/B3: 4.49935
  Sterimol/B4: 10.3832  Sterimol/L: 14.3806 
 
 Surface and Volume Properties
  Accessible surface: 594.715  Positive charged surface: 346.943  Negative charged surface: 244.126  Volume: 358.875
  Hydrophobic surface: 454.364  Hydrophilic surface: 140.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03302804
PUBCHEM-ZINC05543553