MMsINC Database Search


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MMsINC code: MMs01740362

Type: Neutral
Formula: C₁₇H₁₇N₃O₄

SMILES:

o1nc(nc1-c1cc(OC)c(OC)cc1)-c1ccc(nc1OC)C

InChI:

InChI=1/C17H17N3O4/c1-10-5-7-12(17(18-10)23-4)15-19-16(24-20-15)11-6-8-13(21-2)14(9-11)22-3/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.215 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -5.55522	SlogP: 3.13282	Reactive groups: 0

Topological Properties
Globularity: 0.00705802	Sterimol/B1: 2.37579	Sterimol/B2: 2.51197	Sterimol/B3: 3.03011
Sterimol/B4: 6.90985	Sterimol/L: 18.0286

Surface and Volume Properties
Accessible surface: 605.026	Positive charged surface: 448.729	Negative charged surface: 156.296	Volume: 303
Hydrophobic surface: 527.801	Hydrophilic surface: 77.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.