MMsINC Database Search


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MMsINC code: MMs02230375

Type: Neutral
Formula: C₁₁H₈N₂O₃

SMILES:

O=C1c2ncccc2C(=O)C=C1NC(=O)C

InChI:

InChI=1/C11H8N2O3/c1-6(14)13-8-5-9(15)7-3-2-4-12-10(7)11(8)16/h2-5H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4279 kcal/mol

Physical Properties
Molecular Weight: 216.196 g/mol	logS: -1.78962	SlogP: 0.4806	Reactive groups: 1

Topological Properties
Globularity: 0.0258714	Sterimol/B1: 2.64389	Sterimol/B2: 2.92547	Sterimol/B3: 3.53495
Sterimol/B4: 5.19793	Sterimol/L: 13.1197

Surface and Volume Properties
Accessible surface: 397.89	Positive charged surface: 229.366	Negative charged surface: 168.524	Volume: 190.5
Hydrophobic surface: 251.65	Hydrophilic surface: 146.24

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.