MMsINC Database Search


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MMsINC code: MMs00598231

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)Nc1nc(ccc1)C

InChI:

InChI=1/C15H17N3O/c1-10-7-8-13(9-11(10)2)17-15(19)18-14-6-4-5-12(3)16-14/h4-9H,1-3H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7494 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.5664	SlogP: 3.65086	Reactive groups: 0

Topological Properties
Globularity: 0.0274574	Sterimol/B1: 2.74337	Sterimol/B2: 2.88834	Sterimol/B3: 3.33628
Sterimol/B4: 5.84504	Sterimol/L: 15.235

Surface and Volume Properties
Accessible surface: 517.507	Positive charged surface: 327.678	Negative charged surface: 189.829	Volume: 258.75
Hydrophobic surface: 443.288	Hydrophilic surface: 74.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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.