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PUBCHEM-ZINC05854259

 MMsINC code: MMs03418684
Type: Neutral
Formula: C21H19N5O3
SMILES:   O(C)c1ccc(-n2c3ncnc(NC(Cc4ccccc4)C(O)=O)c3nc2)cc1
InChI:   InChI=1/C21H19N5O3/c1-29-16-9-7-15(8-10-16)26-13-24-18-19(22-12-23-20(18)26)25-17(21(27)28)11-14-5-3-2-4-6-14/h2-10,12-13,17H,11H2,1H3,(H,27,28)(H,22,23,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -5.17312  SlogP: 2.93187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855144  Sterimol/B1: 3.3498  Sterimol/B2: 5.14892  Sterimol/B3: 5.56261
  Sterimol/B4: 6.66102  Sterimol/L: 17.9411 
 
 Surface and Volume Properties
  Accessible surface: 666.274  Positive charged surface: 439.873  Negative charged surface: 226.402  Volume: 363.625
  Hydrophobic surface: 497.332  Hydrophilic surface: 168.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03418685
PUBCHEM-ZINC05854259