MMsINC Database Search


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MMsINC code: MMs01296496

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2ncn(c12)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.205 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -4.45697	SlogP: 2.9732	Reactive groups: 0

Topological Properties
Globularity: 0.0893546	Sterimol/B1: 2.15178	Sterimol/B2: 2.9598	Sterimol/B3: 4.91594
Sterimol/B4: 6.65609	Sterimol/L: 14.4213

Surface and Volume Properties
Accessible surface: 494.756	Positive charged surface: 275.658	Negative charged surface: 219.098	Volume: 269.75
Hydrophobic surface: 402.297	Hydrophilic surface: 92.459

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.