MMsINC Database Search


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MMsINC code: MMs03848055

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N/c1ccccc1OC)c(cnc2C)CO

InChI:

InChI=1/C18H17N3O4/c1-10-16-12(11(9-22)8-20-10)7-13(17(19)23)18(25-16)21-14-5-3-4-6-15(14)24-2/h3-8,22H,9H2,1-2H3,(H2,19,23)/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.634 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.85443	SlogP: 2.14862	Reactive groups: 0

Topological Properties
Globularity: 0.202029	Sterimol/B1: 1.969	Sterimol/B2: 4.92531	Sterimol/B3: 4.94277
Sterimol/B4: 8.46853	Sterimol/L: 14.0126

Surface and Volume Properties
Accessible surface: 547.449	Positive charged surface: 392.939	Negative charged surface: 154.51	Volume: 309.5
Hydrophobic surface: 393.198	Hydrophilic surface: 154.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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.