MMsINC Database Search


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MMsINC code: MMs02683583

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)=86.9208 kcal/mol

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

Topological Properties
Globularity: 3.50758e-07	Sterimol/B1: 2.09904	Sterimol/B2: 2.10161	Sterimol/B3: 3.2986
Sterimol/B4: 4.6512	Sterimol/L: 18.6677

Surface and Volume Properties
Accessible surface: 544.744	Positive charged surface: 269.322	Negative charged surface: 275.421	Volume: 282.125
Hydrophobic surface: 445.972	Hydrophilic surface: 98.772

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.