MMsINC Database Search


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MMsINC code: MMs00095037

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O(C)c1cc(OC)cc(OC)c1\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C16H17N3O4/c1-21-12-7-14(22-2)13(15(8-12)23-3)10-18-19-16(20)11-5-4-6-17-9-11/h4-10H,1-3H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.36 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.43115	SlogP: 1.8713	Reactive groups: 0

Topological Properties
Globularity: 0.00646637	Sterimol/B1: 2.37468	Sterimol/B2: 2.37738	Sterimol/B3: 3.41627
Sterimol/B4: 8.18217	Sterimol/L: 18.0902

Surface and Volume Properties
Accessible surface: 579.719	Positive charged surface: 464.66	Negative charged surface: 115.059	Volume: 295.5
Hydrophobic surface: 479.738	Hydrophilic surface: 99.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.