MMsINC Database Search


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MMsINC code: MMs01734744

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O=C1N(C(C)(C)C)C(=O)c2c1cc(cc2)C(=O)Nc1cccnc1

InChI:

InChI=1/C18H17N3O3/c1-18(2,3)21-16(23)13-7-6-11(9-14(13)17(21)24)15(22)20-12-5-4-8-19-10-12/h4-10H,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8623 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -3.62821	SlogP: 2.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0273422	Sterimol/B1: 3.41289	Sterimol/B2: 3.54697	Sterimol/B3: 3.79875
Sterimol/B4: 4.87611	Sterimol/L: 18.2667

Surface and Volume Properties
Accessible surface: 558.323	Positive charged surface: 352.457	Negative charged surface: 205.865	Volume: 303.375
Hydrophobic surface: 395.561	Hydrophilic surface: 162.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.