MMsINC Database Search


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MMsINC code: MMs00095598

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O=C1N(C(=O)c2c1cccc2)c1ccc(N)cc1

InChI:

InChI=1/C14H10N2O2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h1-8H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9339 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -3.47947	SlogP: 2.0694	Reactive groups: 0

Topological Properties
Globularity: 3.89912e-07	Sterimol/B1: 2.09722	Sterimol/B2: 2.10303	Sterimol/B3: 3.30659
Sterimol/B4: 4.68888	Sterimol/L: 14.5192

Surface and Volume Properties
Accessible surface: 438.954	Positive charged surface: 236.998	Negative charged surface: 201.956	Volume: 218.375
Hydrophobic surface: 306.359	Hydrophilic surface: 132.595

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.