MMsINC Database Search


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MMsINC code: MMs00760024

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H12N2O2/c21-17-14-7-1-5-13-6-2-8-15(16(13)14)18(22)20(17)11-12-4-3-9-19-10-12/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0176 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -4.32237	SlogP: 3.2974	Reactive groups: 0

Topological Properties
Globularity: 0.105353	Sterimol/B1: 2.53046	Sterimol/B2: 3.48954	Sterimol/B3: 4.19808
Sterimol/B4: 7.23997	Sterimol/L: 13.4028

Surface and Volume Properties
Accessible surface: 485.446	Positive charged surface: 286.843	Negative charged surface: 187.532	Volume: 269.625
Hydrophobic surface: 411.529	Hydrophilic surface: 73.917

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.