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MAYBRIDGE-ZINC00094214

 MMsINC code: MMs02130760
Type: Neutral
Formula: C17H15N3O2
SMILES:   O=C1NC(=Nc2c1cc(cc2)C)NC(=O)c1cc(ccc1)C
InChI:   InChI=1/C17H15N3O2/c1-10-4-3-5-12(8-10)15(21)19-17-18-14-7-6-11(2)9-13(14)16(22)20-17/h3-9H,1-2H3,(H2,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -5.13572  SlogP: 2.46434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00422088  Sterimol/B1: 2.29715  Sterimol/B2: 2.51231  Sterimol/B3: 2.51481
  Sterimol/B4: 6.89246  Sterimol/L: 17.1677 
 
 Surface and Volume Properties
  Accessible surface: 535.51  Positive charged surface: 310.775  Negative charged surface: 224.735  Volume: 280.625
  Hydrophobic surface: 411.226  Hydrophilic surface: 124.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.