MMsINC Database Search


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MMsINC code: MMs00853275

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C15H17N3O2/c1-8-5-6-12(16-7-8)18-15(20)14-9(2)13(11(4)19)10(3)17-14/h5-7,17H,1-4H3,(H,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5088 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -1.95073	SlogP: 2.78986	Reactive groups: 0

Topological Properties
Globularity: 0.0199157	Sterimol/B1: 3.10379	Sterimol/B2: 3.31613	Sterimol/B3: 3.78668
Sterimol/B4: 5.29288	Sterimol/L: 16.4091

Surface and Volume Properties
Accessible surface: 529.394	Positive charged surface: 330.386	Negative charged surface: 199.007	Volume: 267
Hydrophobic surface: 416.891	Hydrophilic surface: 112.503

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.