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MMsINC code: MMs00489527

Type: Neutral
Formula: C₁₈H₁₇N₃O₄

SMILES:

O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)Nc1ncccc1

InChI:

InChI=1/C18H17N3O4/c22-16-10-9-14(17(23)20-15-8-4-5-11-19-15)21(16)18(24)25-12-13-6-2-1-3-7-13/h1-8,11,14H,9-10,12H2,(H,19,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.893 kcal/mol

Physical Properties
Molecular Weight: 339.351 g/mol	logS: -3.17123	SlogP: 2.6143	Reactive groups: 0

Topological Properties
Globularity: 0.0580053	Sterimol/B1: 3.28329	Sterimol/B2: 3.99174	Sterimol/B3: 4.0137
Sterimol/B4: 6.98759	Sterimol/L: 18.1438

Surface and Volume Properties
Accessible surface: 607.518	Positive charged surface: 381.053	Negative charged surface: 226.464	Volume: 311.625
Hydrophobic surface: 493.642	Hydrophilic surface: 113.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.