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PUBCHEM-ZINC05356366

 MMsINC code: MMs03247114
Type: Neutral
Formula: C20H19N7O3
SMILES:   O(CCn1c2c(nc1N\N=C\c1cccnc1)N(C)C(=O)NC2=O)c1ccccc1
InChI:   InChI=1/C20H19N7O3/c1-26-17-16(18(28)24-20(26)29)27(10-11-30-15-7-3-2-4-8-15)19(23-17)25-22-13-14-6-5-9-21-12-14/h2-9,12-13H,10-11H2,1H3,(H,23,25)(H,24,28,29)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.418 g/mol  logS: -3.60467  SlogP: 2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755933  Sterimol/B1: 3.34688  Sterimol/B2: 3.53437  Sterimol/B3: 4.66373
  Sterimol/B4: 10.7692  Sterimol/L: 17.8512 
 
 Surface and Volume Properties
  Accessible surface: 697.573  Positive charged surface: 472.767  Negative charged surface: 224.806  Volume: 369.75
  Hydrophobic surface: 499.059  Hydrophilic surface: 198.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.