MMsINC Database Search


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MMsINC code: MMs00615310

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/C=C/c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H14N2O2/c21-17-16(13-7-10-14-8-3-1-4-9-14)18(22)20(19-17)15-11-5-2-6-12-15/h1-13H,(H,19,21)/b10-7+,16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.792 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -5.33034	SlogP: 2.7042	Reactive groups: 0

Topological Properties
Globularity: 4.73488e-07	Sterimol/B1: 2.09819	Sterimol/B2: 2.10172	Sterimol/B3: 3.11859
Sterimol/B4: 7.74075	Sterimol/L: 17.1999

Surface and Volume Properties
Accessible surface: 542.805	Positive charged surface: 269.342	Negative charged surface: 273.463	Volume: 281.875
Hydrophobic surface: 445.841	Hydrophilic surface: 96.964

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.