MMsINC Database Search


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MMsINC code: MMs03861275

Type: Neutral
Formula: C₁₄H₁₇N₃O₂

SMILES:

o1nc(cc1C)C(=O)NCc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H17N3O2/c1-10-8-13(16-19-10)14(18)15-9-11-4-6-12(7-5-11)17(2)3/h4-8H,9H2,1-3H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5026 kcal/mol

Physical Properties
Molecular Weight: 259.309 g/mol	logS: -2.33898	SlogP: 2.24542	Reactive groups: 0

Topological Properties
Globularity: 0.0652972	Sterimol/B1: 2.43703	Sterimol/B2: 3.62054	Sterimol/B3: 3.62606
Sterimol/B4: 5.41421	Sterimol/L: 17.1655

Surface and Volume Properties
Accessible surface: 520.983	Positive charged surface: 346.248	Negative charged surface: 174.735	Volume: 258
Hydrophobic surface: 436.946	Hydrophilic surface: 84.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.