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PUBCHEM-ZINC05687664

 MMsINC code: MMs03348700
Type: Neutral
Formula: C18H15N3O2
SMILES:   OC(=O)c1cc2nc3c4cc(ccc4n(c3nc2cc1)CC)C
InChI:   InChI=1/C18H15N3O2/c1-3-21-15-7-4-10(2)8-12(15)16-17(21)20-13-6-5-11(18(22)23)9-14(13)19-16/h4-9H,3H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -5.16362  SlogP: 4.03062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200402  Sterimol/B1: 2.03874  Sterimol/B2: 2.54144  Sterimol/B3: 3.41324
  Sterimol/B4: 8.94814  Sterimol/L: 15.9894 
 
 Surface and Volume Properties
  Accessible surface: 545.63  Positive charged surface: 330.233  Negative charged surface: 209.427  Volume: 290
  Hydrophobic surface: 386.469  Hydrophilic surface: 159.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03348701
PUBCHEM-ZINC05687664