MMsINC Database Search


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MMsINC code: MMs00074576

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H10N2O2/c17-13-11-5-1-2-6-12(11)14(18)16(13)9-10-4-3-7-15-8-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1917 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -2.44449	SlogP: 2.1442	Reactive groups: 0

Topological Properties
Globularity: 0.122724	Sterimol/B1: 2.96011	Sterimol/B2: 3.63268	Sterimol/B3: 4.52923
Sterimol/B4: 4.62922	Sterimol/L: 13.0176

Surface and Volume Properties
Accessible surface: 442.87	Positive charged surface: 265.547	Negative charged surface: 177.322	Volume: 223
Hydrophobic surface: 349.531	Hydrophilic surface: 93.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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.