MMsINC Database Search


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MMsINC code: MMs01416391

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)CN1c2c(N=CC1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.973 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.88385	SlogP: 2.3914	Reactive groups: 0

Topological Properties
Globularity: 0.121261	Sterimol/B1: 2.01744	Sterimol/B2: 3.42557	Sterimol/B3: 5.80563
Sterimol/B4: 8.47033	Sterimol/L: 15.6364

Surface and Volume Properties
Accessible surface: 586.129	Positive charged surface: 410.81	Negative charged surface: 175.319	Volume: 312
Hydrophobic surface: 458.773	Hydrophilic surface: 127.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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.