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PUBCHEM-ZINC06694600

 MMsINC code: MMs03842704
Type: Neutral
Formula: C20H17N5O3
SMILES:   OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C20H17N5O3/c26-10-18(25-19(27)13-3-5-16-17(9-13)23-11-22-16)20(28)24-14-4-6-15-12(8-14)2-1-7-21-15/h1-9,11,18,26H,10H2,(H,22,23)(H,24,28)(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -4.33314  SlogP: 1.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029607  Sterimol/B1: 2.54689  Sterimol/B2: 2.84167  Sterimol/B3: 3.97161
  Sterimol/B4: 8.0743  Sterimol/L: 20.0313 
 
 Surface and Volume Properties
  Accessible surface: 634.115  Positive charged surface: 409.663  Negative charged surface: 219.268  Volume: 340.625
  Hydrophobic surface: 447.935  Hydrophilic surface: 186.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: no related molecules available.