MMsINC Database Search


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MMsINC code: MMs00504299

Type: Neutral
Formula: C₁₄H₁₀N₂O₃

SMILES:

o1c(ccc1\C=C/1\NC(=O)NC\1=O)-c1ccccc1

InChI:

InChI=1/C14H10N2O3/c17-13-11(15-14(18)16-13)8-10-6-7-12(19-10)9-4-2-1-3-5-9/h1-8H,(H2,15,16,17,18)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9064 kcal/mol

Physical Properties
Molecular Weight: 254.245 g/mol	logS: -4.6265	SlogP: 2.1269	Reactive groups: 0

Topological Properties
Globularity: 0.00153023	Sterimol/B1: 2.13786	Sterimol/B2: 2.24428	Sterimol/B3: 3.17051
Sterimol/B4: 6.60602	Sterimol/L: 14.5566

Surface and Volume Properties
Accessible surface: 454.584	Positive charged surface: 258.5	Negative charged surface: 196.084	Volume: 229.75
Hydrophobic surface: 304.547	Hydrophilic surface: 150.037

Pharmacophoric Properties
Hydrogen bond donors: 2	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.