MMsINC Database Search


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MMsINC code: MMs02109312

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

OCc1n2c(nc1-c1ccccc1)C=C(C=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.936 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.26524	SlogP: 3.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0326565	Sterimol/B1: 2.51629	Sterimol/B2: 3.03736	Sterimol/B3: 3.1581
Sterimol/B4: 6.17232	Sterimol/L: 14.8857

Surface and Volume Properties
Accessible surface: 464.991	Positive charged surface: 277.129	Negative charged surface: 187.861	Volume: 239
Hydrophobic surface: 394.669	Hydrophilic surface: 70.322

Pharmacophoric Properties
Hydrogen bond donors: 1	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.