MMsINC Database Search


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MMsINC code: MMs00127288

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C)c1cc(Nc2nc(cc(C)c2C(=O)N)C)ccc1

InChI:

InChI=1/C15H17N3O2/c1-9-7-10(2)17-15(13(9)14(16)19)18-11-5-4-6-12(8-11)20-3/h4-8H,1-3H3,(H2,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.082 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.14813	SlogP: 2.54954	Reactive groups: 0

Topological Properties
Globularity: 0.0493531	Sterimol/B1: 3.12205	Sterimol/B2: 3.76172	Sterimol/B3: 4.94495
Sterimol/B4: 5.35339	Sterimol/L: 13.8732

Surface and Volume Properties
Accessible surface: 518.348	Positive charged surface: 345.489	Negative charged surface: 172.859	Volume: 266.625
Hydrophobic surface: 400.408	Hydrophilic surface: 117.94

Pharmacophoric Properties
Hydrogen bond donors: 2	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.