MMsINC Database Search


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MMsINC code: MMs02144951

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(Nc1n(nc(c1)C)C(C)(C)C)c1ccccc1

InChI:

InChI=1/C15H19N3O/c1-11-10-13(18(17-11)15(2,3)4)16-14(19)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8812 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.2912	SlogP: 3.51032	Reactive groups: 0

Topological Properties
Globularity: 0.0559935	Sterimol/B1: 2.28527	Sterimol/B2: 3.62405	Sterimol/B3: 3.62458
Sterimol/B4: 7.92464	Sterimol/L: 13.8831

Surface and Volume Properties
Accessible surface: 504.651	Positive charged surface: 299.796	Negative charged surface: 204.854	Volume: 268.5
Hydrophobic surface: 419.077	Hydrophilic surface: 85.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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.