MMsINC Database Search


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MMsINC code: MMs01744459

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O(CC)c1ccc(N2C(=O)\C(=C/c3n(ccc3)C)\C(=O)NC2=O)cc1

InChI:

InChI=1/C18H17N3O4/c1-3-25-14-8-6-12(7-9-14)21-17(23)15(16(22)19-18(21)24)11-13-5-4-10-20(13)2/h4-11H,3H2,1-2H3,(H,19,22,24)/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8376 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.39671	SlogP: 2.4494	Reactive groups: 0

Topological Properties
Globularity: 0.043942	Sterimol/B1: 3.25266	Sterimol/B2: 4.0165	Sterimol/B3: 4.15257
Sterimol/B4: 4.2302	Sterimol/L: 18.7916

Surface and Volume Properties
Accessible surface: 583.844	Positive charged surface: 366.715	Negative charged surface: 217.129	Volume: 312.375
Hydrophobic surface: 419.18	Hydrophilic surface: 164.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.