MMsINC Database Search


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MMsINC code: MMs00565811

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)CNc1c2[nH]c(nc2ccc1)C

InChI:

InChI=1/C16H17N3O/c1-11-18-15-5-3-4-14(16(15)19-11)17-10-12-6-8-13(20-2)9-7-12/h3-9,17H,10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3608 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.41161	SlogP: 3.75842	Reactive groups: 0

Topological Properties
Globularity: 0.0580386	Sterimol/B1: 2.0556	Sterimol/B2: 3.44879	Sterimol/B3: 4.00917
Sterimol/B4: 8.43241	Sterimol/L: 15.7664

Surface and Volume Properties
Accessible surface: 531.662	Positive charged surface: 357.144	Negative charged surface: 174.518	Volume: 267.625
Hydrophobic surface: 465.651	Hydrophilic surface: 66.011

Pharmacophoric Properties
Hydrogen bond donors: 3	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.