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PUBCHEM-ZINC00386626

 MMsINC code: MMs02670295
Type: Neutral
Formula: C18H14N4O2
SMILES:   o1cccc1COc1ccccc1-c1nn(nn1)-c1ccccc1
InChI:   InChI=1/C18H14N4O2/c1-2-7-14(8-3-1)22-20-18(19-21-22)16-10-4-5-11-17(16)24-13-15-9-6-12-23-15/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.336 g/mol  logS: -5.30884  SlogP: 3.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218182  Sterimol/B1: 3.05828  Sterimol/B2: 3.45078  Sterimol/B3: 5.05241
  Sterimol/B4: 7.76665  Sterimol/L: 15.2427 
 
 Surface and Volume Properties
  Accessible surface: 582.523  Positive charged surface: 287.324  Negative charged surface: 295.199  Volume: 300.75
  Hydrophobic surface: 509.799  Hydrophilic surface: 72.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.