MMsINC Database Search


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MMsINC code: MMs03005063

Type: Neutral
Formula: C₁₇H₁₀N₂O₄

SMILES:

O=C1c2cc(ccc2NC1=O)Cc1cc2c(NC(=O)C2=O)cc1

InChI:

InChI=1/C17H10N2O4/c20-14-10-6-8(1-3-12(10)18-16(14)22)5-9-2-4-13-11(7-9)15(21)17(23)19-13/h1-4,6-7H,5H2,(H,18,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7035 kcal/mol

Physical Properties
Molecular Weight: 306.277 g/mol	logS: -4.81294	SlogP: 1.54697	Reactive groups: 0

Topological Properties
Globularity: 0.132107	Sterimol/B1: 2.81816	Sterimol/B2: 3.38616	Sterimol/B3: 4.52936
Sterimol/B4: 5.92345	Sterimol/L: 15.5628

Surface and Volume Properties
Accessible surface: 505.387	Positive charged surface: 266.438	Negative charged surface: 238.949	Volume: 263.75
Hydrophobic surface: 237.314	Hydrophilic surface: 268.073

Pharmacophoric Properties
Hydrogen bond donors: 2	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.