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AURORAFEINCHEMIE-ZINC06733632

 MMsINC code: MMs00480491
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)c1c2[nH]c(nc2ccc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H15N3O2/c1-19(2)11-8-6-10(7-9-11)15-17-13-5-3-4-12(16(20)21)14(13)18-15/h3-9H,1-2H3,(H,17,18)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -4.38705  SlogP: 2.9941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496409  Sterimol/B1: 2.37544  Sterimol/B2: 2.5155  Sterimol/B3: 3.77365
  Sterimol/B4: 5.7734  Sterimol/L: 16.0474 
 
 Surface and Volume Properties
  Accessible surface: 518.488  Positive charged surface: 340.265  Negative charged surface: 178.222  Volume: 270.5
  Hydrophobic surface: 402.471  Hydrophilic surface: 116.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00480492
AURORAFEINCHEMIE-ZINC06733632