MMsINC Database Search


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MMsINC code: MMs01910440

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

Oc1ccc(cc1)C(=O)N\N=C(/C=N/NC(=O)c1ccc(O)cc1)\C

InChI:

InChI=1/C17H16N4O4/c1-11(19-21-17(25)13-4-8-15(23)9-5-13)10-18-20-16(24)12-2-6-14(22)7-3-12/h2-10,22-23H,1H3,(H,20,24)(H,21,25)/b18-10+,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.071 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -3.53222	SlogP: 1.6193	Reactive groups: 0

Topological Properties
Globularity: 0.00231383	Sterimol/B1: 2.18721	Sterimol/B2: 2.25395	Sterimol/B3: 2.51009
Sterimol/B4: 7.31057	Sterimol/L: 21.6744

Surface and Volume Properties
Accessible surface: 625.048	Positive charged surface: 348.524	Negative charged surface: 276.524	Volume: 311.5
Hydrophobic surface: 380.518	Hydrophilic surface: 244.53

Pharmacophoric Properties
Hydrogen bond donors: 4	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.