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PUBCHEM-ZINC02380568

 MMsINC code: MMs02885976
Type: Neutral
Formula: C19H16N4O2
SMILES:   OC(=O)c1c2nc3c(nc2n(c1N)-c1cc(C)c(cc1)C)cccc3
InChI:   InChI=1/C19H16N4O2/c1-10-7-8-12(9-11(10)2)23-17(20)15(19(24)25)16-18(23)22-14-6-4-3-5-13(14)21-16/h3-9H,20H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.363 g/mol  logS: -5.31965  SlogP: 3.47094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791399  Sterimol/B1: 3.247  Sterimol/B2: 4.06995  Sterimol/B3: 4.54154
  Sterimol/B4: 8.19508  Sterimol/L: 15.2908 
 
 Surface and Volume Properties
  Accessible surface: 577.513  Positive charged surface: 325.917  Negative charged surface: 251.596  Volume: 312.75
  Hydrophobic surface: 400.904  Hydrophilic surface: 176.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02885977
PUBCHEM-ZINC02380568