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PUBCHEM-ZINC06909060

 MMsINC code: MMs03899549
Type: Neutral
Formula: C18H19N5O3
SMILES:   OC=1N(C)C(=O)N(C)C(=O)C=1\C(=N/CCc1[nH]cnc1)\c1ccccc1
InChI:   InChI=1/C18H19N5O3/c1-22-16(24)14(17(25)23(2)18(22)26)15(12-6-4-3-5-7-12)20-9-8-13-10-19-11-21-13/h3-7,10-11,24H,8-9H2,1-2H3,(H,19,21)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.382 g/mol  logS: -2.95448  SlogP: 1.73487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681377  Sterimol/B1: 3.26607  Sterimol/B2: 4.13561  Sterimol/B3: 5.09756
  Sterimol/B4: 6.83584  Sterimol/L: 16.0633 
 
 Surface and Volume Properties
  Accessible surface: 587.923  Positive charged surface: 466.026  Negative charged surface: 121.897  Volume: 329.5
  Hydrophobic surface: 454.383  Hydrophilic surface: 133.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03899550
PUBCHEM-ZINC06909060