MMsINC Database Search


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MMsINC code: MMs00138435

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

Oc1ccc(Nc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C16H14N2O/c1-11-10-16(14-4-2-3-5-15(14)17-11)18-12-6-8-13(19)9-7-12/h2-10,19H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9671 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -3.54518	SlogP: 3.99242	Reactive groups: 0

Topological Properties
Globularity: 0.0399419	Sterimol/B1: 2.04598	Sterimol/B2: 2.39107	Sterimol/B3: 3.51693
Sterimol/B4: 8.06657	Sterimol/L: 14.7542

Surface and Volume Properties
Accessible surface: 477.631	Positive charged surface: 281.989	Negative charged surface: 190.42	Volume: 248.375
Hydrophobic surface: 398.549	Hydrophilic surface: 79.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.