MMsINC Database Search


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MMsINC code: MMs03244015

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)C(n1nnc2c1cccc2)CC

InChI:

InChI=1/C16H17N3O/c1-3-15(12-8-10-13(20-2)11-9-12)19-16-7-5-4-6-14(16)17-18-19/h4-11,15H,3H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0875 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.39793	SlogP: 3.5348	Reactive groups: 0

Topological Properties
Globularity: 0.154132	Sterimol/B1: 2.44911	Sterimol/B2: 3.53134	Sterimol/B3: 4.72516
Sterimol/B4: 7.18634	Sterimol/L: 15.0526

Surface and Volume Properties
Accessible surface: 504.374	Positive charged surface: 308.961	Negative charged surface: 195.412	Volume: 267.5
Hydrophobic surface: 428.925	Hydrophilic surface: 75.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.