MMsINC Database Search


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MMsINC code: MMs02123604

Type: Neutral
Formula: C₁₅H₁₇N₃O₅

SMILES:

O(c1cc(ccc1OC)\C=N\OC)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C15H17N3O5/c1-19-11-6-5-10(9-16-22-4)7-12(11)23-15-17-13(20-2)8-14(18-15)21-3/h5-9H,1-4H3/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8119 kcal/mol

Physical Properties
Molecular Weight: 319.317 g/mol	logS: -3.67951	SlogP: 2.275	Reactive groups: 0

Topological Properties
Globularity: 0.161869	Sterimol/B1: 2.1039	Sterimol/B2: 3.93421	Sterimol/B3: 5.6301
Sterimol/B4: 7.45345	Sterimol/L: 17.6257

Surface and Volume Properties
Accessible surface: 590.072	Positive charged surface: 478.788	Negative charged surface: 111.284	Volume: 295
Hydrophobic surface: 492.08	Hydrophilic surface: 97.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.