MMsINC Database Search


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MMsINC code: MMs01360229

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1NC(=O)c2c1c(NC(=O)\C=C\c1ccccc1)ccc2

InChI:

InChI=1/C17H12N2O3/c20-14(10-9-11-5-2-1-3-6-11)18-13-8-4-7-12-15(13)17(22)19-16(12)21/h1-10H,(H,18,20)(H,19,21,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3265 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.51653	SlogP: 2.2221	Reactive groups: 0

Topological Properties
Globularity: 0.0121371	Sterimol/B1: 2.61057	Sterimol/B2: 2.61807	Sterimol/B3: 3.79303
Sterimol/B4: 5.43447	Sterimol/L: 17.3061

Surface and Volume Properties
Accessible surface: 528.409	Positive charged surface: 271.376	Negative charged surface: 257.033	Volume: 267.5
Hydrophobic surface: 361.054	Hydrophilic surface: 167.355

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.