MMsINC Database Search


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MMsINC code: MMs00108600

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

O=C1N(C(=O)c2c1cc(N)cc2)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H12N2O2/c19-12-8-9-14-15(10-12)18(22)20(17(14)21)16-7-3-5-11-4-1-2-6-13(11)16/h1-10H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3369 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -5.35735	SlogP: 3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.0892542	Sterimol/B1: 2.77964	Sterimol/B2: 3.87629	Sterimol/B3: 4.2511
Sterimol/B4: 7.20227	Sterimol/L: 15.0039

Surface and Volume Properties
Accessible surface: 503.029	Positive charged surface: 257.517	Negative charged surface: 236.705	Volume: 268.25
Hydrophobic surface: 374.283	Hydrophilic surface: 128.746

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.