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MMsINC code: MMs00302458

Type: Neutral
Formula: C₁₆H₁₅N₃O₄

SMILES:

O1c2c(OCC1CNC(=O)C(=O)Nc1ncccc1)cccc2

InChI:

InChI=1/C16H15N3O4/c20-15(16(21)19-14-7-3-4-8-17-14)18-9-11-10-22-12-5-1-2-6-13(12)23-11/h1-8,11H,9-10H2,(H,18,20)(H,17,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1318 kcal/mol

Physical Properties
Molecular Weight: 313.313 g/mol	logS: -2.8566	SlogP: 0.9763	Reactive groups: 0

Topological Properties
Globularity: 0.0175027	Sterimol/B1: 2.69602	Sterimol/B2: 3.04774	Sterimol/B3: 3.21184
Sterimol/B4: 6.25927	Sterimol/L: 18.4295

Surface and Volume Properties
Accessible surface: 572.589	Positive charged surface: 369.788	Negative charged surface: 202.801	Volume: 283.375
Hydrophobic surface: 441.476	Hydrophilic surface: 131.113

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.