MMsINC Database Search


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MMsINC code: MMs02148411

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1cc(C)c(cc1)C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C17H15N3O/c1-11-7-8-13(9-12(11)2)19-17(21)16-10-18-14-5-3-4-6-15(14)20-16/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.61 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.75483	SlogP: 3.49894	Reactive groups: 0

Topological Properties
Globularity: 0.0187085	Sterimol/B1: 2.71807	Sterimol/B2: 3.00543	Sterimol/B3: 3.46975
Sterimol/B4: 4.8705	Sterimol/L: 17.1011

Surface and Volume Properties
Accessible surface: 525.927	Positive charged surface: 319.564	Negative charged surface: 206.362	Volume: 272
Hydrophobic surface: 441.84	Hydrophilic surface: 84.087

Pharmacophoric Properties
Hydrogen bond donors: 1	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.