MMsINC Database Search


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MMsINC code: MMs00478911

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O1c2c(-c3nc(N)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C13H10N2O2/c1-7-6-10(14)15-12-8-4-2-3-5-9(8)17-13(16)11(7)12/h2-6H,1H3,(H2,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0538 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.90828	SlogP: 2.17182	Reactive groups: 0

Topological Properties
Globularity: 0.0129655	Sterimol/B1: 2.23896	Sterimol/B2: 2.49766	Sterimol/B3: 2.84166
Sterimol/B4: 6.98083	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 410.941	Positive charged surface: 241.398	Negative charged surface: 164.873	Volume: 207.5
Hydrophobic surface: 270.893	Hydrophilic surface: 140.048

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.