MMsINC Database Search


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MMsINC code: MMs02021897

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

Oc1c2c3c(cc1)C(=O)N(Cc1cccnc1)C(=O)c3ccc2

InChI:

InChI=1/C18H12N2O3/c21-15-7-6-14-16-12(15)4-1-5-13(16)17(22)20(18(14)23)10-11-3-2-8-19-9-11/h1-9,21H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1617 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -3.96042	SlogP: 3.003	Reactive groups: 0

Topological Properties
Globularity: 0.095921	Sterimol/B1: 2.46974	Sterimol/B2: 3.54287	Sterimol/B3: 4.1757
Sterimol/B4: 7.25635	Sterimol/L: 14.1038

Surface and Volume Properties
Accessible surface: 498.732	Positive charged surface: 301.578	Negative charged surface: 186.082	Volume: 276.375
Hydrophobic surface: 379.026	Hydrophilic surface: 119.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.