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PUBCHEM-ZINC00386974

 MMsINC code: MMs02670533
Type: Neutral
Formula: C18H13N3O2
SMILES:   OC(=O)c1ccc(cc1)Cn1nnc2c1cc1c(c2)cccc1
InChI:   InChI=1/C18H13N3O2/c22-18(23)13-7-5-12(6-8-13)11-21-17-10-15-4-2-1-3-14(15)9-16(17)19-20-21/h1-10H,11H2,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.321 g/mol  logS: -4.66585  SlogP: 3.5974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948915  Sterimol/B1: 2.95843  Sterimol/B2: 3.34161  Sterimol/B3: 4.34326
  Sterimol/B4: 6.45266  Sterimol/L: 15.4612 
 
 Surface and Volume Properties
  Accessible surface: 531.689  Positive charged surface: 262.574  Negative charged surface: 258.044  Volume: 281.75
  Hydrophobic surface: 365.591  Hydrophilic surface: 166.098
 
 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


MMs02670534
PUBCHEM-ZINC00386974