MMsINC Database Search


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MMsINC code: MMs00530604

Type: Neutral
Formula: C₁₈H₁₃N₃O₄

SMILES:

o1cccc1CN1C(=O)\C(=C\c2c3c([nH]c2)cccc3)\C(=O)NC1=O

InChI:

InChI=1/C18H13N3O4/c22-16-14(8-11-9-19-15-6-2-1-5-13(11)15)17(23)21(18(24)20-16)10-12-4-3-7-25-12/h1-9,19H,10H2,(H,20,22,24)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9638 kcal/mol

Physical Properties
Molecular Weight: 335.319 g/mol	logS: -4.51448	SlogP: 2.6893	Reactive groups: 0

Topological Properties
Globularity: 0.0597052	Sterimol/B1: 2.55432	Sterimol/B2: 3.45978	Sterimol/B3: 3.93011
Sterimol/B4: 6.63132	Sterimol/L: 15.9843

Surface and Volume Properties
Accessible surface: 548.063	Positive charged surface: 292.944	Negative charged surface: 250.312	Volume: 295.375
Hydrophobic surface: 375.791	Hydrophilic surface: 172.272

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.