MMsINC Database Search


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MMsINC code: MMs02032041

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1NC(=O)c2c1cc(NC(=O)\C=C\c1ccccc1)cc2

InChI:

InChI=1/C17H12N2O3/c20-15(9-6-11-4-2-1-3-5-11)18-12-7-8-13-14(10-12)17(22)19-16(13)21/h1-10H,(H,18,20)(H,19,21,22)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7333 kcal/mol

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

Topological Properties
Globularity: 0.0107552	Sterimol/B1: 2.41788	Sterimol/B2: 2.75745	Sterimol/B3: 4.31149
Sterimol/B4: 4.69897	Sterimol/L: 18.1253

Surface and Volume Properties
Accessible surface: 529.334	Positive charged surface: 272.645	Negative charged surface: 256.689	Volume: 270.25
Hydrophobic surface: 346.053	Hydrophilic surface: 183.281

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.