MMsINC Database Search


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MMsINC code: MMs01025297

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NC2CC2)C(=O)C1c1ccccc1

InChI:

InChI=1/C18H17N3O3/c22-15(20-13-8-9-13)11-21-17-14(7-4-10-19-17)24-16(18(21)23)12-5-2-1-3-6-12/h1-7,10,13,16H,8-9,11H2,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.648 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.22617	SlogP: 1.9224	Reactive groups: 0

Topological Properties
Globularity: 0.0797556	Sterimol/B1: 2.12493	Sterimol/B2: 3.48432	Sterimol/B3: 4.85256
Sterimol/B4: 7.36467	Sterimol/L: 15.8425

Surface and Volume Properties
Accessible surface: 568.608	Positive charged surface: 355.775	Negative charged surface: 212.833	Volume: 303.25
Hydrophobic surface: 429.814	Hydrophilic surface: 138.794

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.