MMsINC Database Search


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MMsINC code: MMs02800396

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O(C)c1ccccc1Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H14N2O/c1-18-14-9-5-2-6-11(14)10-15-16-12-7-3-4-8-13(12)17-15/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4266 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.48971	SlogP: 3.16227	Reactive groups: 0

Topological Properties
Globularity: 0.125936	Sterimol/B1: 2.25577	Sterimol/B2: 3.05474	Sterimol/B3: 4.50353
Sterimol/B4: 7.02471	Sterimol/L: 13.3364

Surface and Volume Properties
Accessible surface: 481.293	Positive charged surface: 319.542	Negative charged surface: 161.751	Volume: 241.125
Hydrophobic surface: 444.496	Hydrophilic surface: 36.797

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.