MMsINC Database Search


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MMsINC code: MMs00831077

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

Oc1ccccc1C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C14H10N2O2/c17-12-8-4-2-6-10(12)13-15-11-7-3-1-5-9(11)14(18)16-13/h1-8,17H,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6732 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.5974	SlogP: 2.2139	Reactive groups: 0

Topological Properties
Globularity: 0.00227016	Sterimol/B1: 2.12691	Sterimol/B2: 2.16072	Sterimol/B3: 3.96215
Sterimol/B4: 4.96169	Sterimol/L: 14.1948

Surface and Volume Properties
Accessible surface: 434.994	Positive charged surface: 237.498	Negative charged surface: 197.496	Volume: 217.75
Hydrophobic surface: 326.786	Hydrophilic surface: 108.208

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.