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PUBCHEM-ZINC05813546

 MMsINC code: MMs03394809
Type: Neutral
Formula: C19H15N5O2
SMILES:   OC(=O)c1nc(c(nc1N)-c1c2c(n(c1)C)cccc2)-c1ncccc1
InChI:   InChI=1/C19H15N5O2/c1-24-10-12(11-6-2-3-8-14(11)24)15-16(13-7-4-5-9-21-13)22-17(19(25)26)18(20)23-15/h2-10H,1H3,(H2,20,23)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.362 g/mol  logS: -2.70799  SlogP: 3.3369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101008  Sterimol/B1: 2.41486  Sterimol/B2: 5.11893  Sterimol/B3: 5.49345
  Sterimol/B4: 6.56781  Sterimol/L: 14.4956 
 
 Surface and Volume Properties
  Accessible surface: 566.971  Positive charged surface: 362.004  Negative charged surface: 201.514  Volume: 313.625
  Hydrophobic surface: 366.566  Hydrophilic surface: 200.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03394810
PUBCHEM-ZINC05813546