MMsINC Database Search


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MMsINC code: MMs00595509

Type: Neutral
Formula: C₁₇H₁₄N₂O₄

SMILES:

o1c(nnc1-c1cc2OCOc2cc1)-c1cc(OCC)ccc1

InChI:

InChI=1/C17H14N2O4/c1-2-20-13-5-3-4-11(8-13)16-18-19-17(23-16)12-6-7-14-15(9-12)22-10-21-14/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4588 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -6.37026	SlogP: 3.531	Reactive groups: 0

Topological Properties
Globularity: 0.00530951	Sterimol/B1: 2.28701	Sterimol/B2: 2.39002	Sterimol/B3: 2.76571
Sterimol/B4: 6.11224	Sterimol/L: 20.1437

Surface and Volume Properties
Accessible surface: 561.336	Positive charged surface: 343.59	Negative charged surface: 217.747	Volume: 284
Hydrophobic surface: 412.295	Hydrophilic surface: 149.041

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.