MMsINC Database Search


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MMsINC code: MMs00043549

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(N1C=CC(C=C1)c1c2c([nH]c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.605 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -2.35229	SlogP: 3.141	Reactive groups: 0

Topological Properties
Globularity: 0.0930244	Sterimol/B1: 2.98563	Sterimol/B2: 3.33366	Sterimol/B3: 4.49901
Sterimol/B4: 4.56881	Sterimol/L: 14.5626

Surface and Volume Properties
Accessible surface: 458.41	Positive charged surface: 255.411	Negative charged surface: 197.598	Volume: 238.375
Hydrophobic surface: 354.451	Hydrophilic surface: 103.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.