MMsINC Database Search


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MMsINC code: MMs02810835

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

Oc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccc(O)cc2)cc1

InChI:

InChI=1/C17H14N4O4/c22-12-5-1-10(2-6-12)20-16(24)14-15(19-9-18-14)17(25)21-11-3-7-13(23)8-4-11/h1-9,22-23H,(H,18,19)(H,20,24)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6964 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -3.51102	SlogP: 2.3255	Reactive groups: 0

Topological Properties
Globularity: 0.0291333	Sterimol/B1: 2.17281	Sterimol/B2: 3.66379	Sterimol/B3: 4.02088
Sterimol/B4: 7.92292	Sterimol/L: 16.4131

Surface and Volume Properties
Accessible surface: 587.058	Positive charged surface: 370.335	Negative charged surface: 216.723	Volume: 297.75
Hydrophobic surface: 379.647	Hydrophilic surface: 207.411

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.