MMsINC Database Search


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MMsINC code: MMs02609653

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C(=O)c1ccc(N(C)c2nc(cc(n2)C)C)cc1)C

InChI:

InChI=1/C15H17N3O2/c1-10-9-11(2)17-15(16-10)18(3)13-7-5-12(6-8-13)14(19)20-4/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1338 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.64926	SlogP: 2.64794	Reactive groups: 0

Topological Properties
Globularity: 0.05265	Sterimol/B1: 2.01619	Sterimol/B2: 3.12023	Sterimol/B3: 3.71345
Sterimol/B4: 8.03504	Sterimol/L: 16.2406

Surface and Volume Properties
Accessible surface: 534.203	Positive charged surface: 389.974	Negative charged surface: 144.229	Volume: 272.625
Hydrophobic surface: 481.287	Hydrophilic surface: 52.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.