MMsINC Database Search


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MMsINC code: MMs02669025

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

O=C(Nc1ccccc1)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C15H12N2O/c18-15(16-12-7-2-1-3-8-12)14-10-11-6-4-5-9-13(11)17-14/h1-10,17H,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7427 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.79769	SlogP: 3.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0124116	Sterimol/B1: 2.5476	Sterimol/B2: 2.61311	Sterimol/B3: 3.72168
Sterimol/B4: 4.09983	Sterimol/L: 16.024

Surface and Volume Properties
Accessible surface: 465.756	Positive charged surface: 245.687	Negative charged surface: 214.116	Volume: 232.25
Hydrophobic surface: 399.231	Hydrophilic surface: 66.525

Pharmacophoric Properties
Hydrogen bond donors: 2	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.