MMsINC Database Search


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MMsINC code: MMs00375619

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C16H17N3O/c1-4-13-10(2)19-16(18)14(9-17)15(13)11-5-7-12(20-3)8-6-11/h5-8H,4H2,1-3H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.638 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.97565	SlogP: 3.08187	Reactive groups: 0

Topological Properties
Globularity: 0.108615	Sterimol/B1: 2.46085	Sterimol/B2: 2.54519	Sterimol/B3: 4.61974
Sterimol/B4: 8.4193	Sterimol/L: 14.2907

Surface and Volume Properties
Accessible surface: 493.799	Positive charged surface: 334.682	Negative charged surface: 158.036	Volume: 270.125
Hydrophobic surface: 327.625	Hydrophilic surface: 166.174

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.