MMsINC Database Search


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MMsINC code: MMs00833105

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)CN1C=Nc2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0349 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -4.07893	SlogP: 2.4581	Reactive groups: 0

Topological Properties
Globularity: 0.0508003	Sterimol/B1: 2.52091	Sterimol/B2: 3.58227	Sterimol/B3: 4.06811
Sterimol/B4: 9.23328	Sterimol/L: 16.4702

Surface and Volume Properties
Accessible surface: 589.608	Positive charged surface: 418.842	Negative charged surface: 170.766	Volume: 313.875
Hydrophobic surface: 469.217	Hydrophilic surface: 120.391

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.