MMsINC Database Search


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MMsINC code: MMs00179733

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C16H17N3O2/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19/h1-8,11,13,20H,9-10,17H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5909 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.06165	SlogP: 2.3248	Reactive groups: 0

Topological Properties
Globularity: 0.0510303	Sterimol/B1: 3.01953	Sterimol/B2: 3.48303	Sterimol/B3: 3.88971
Sterimol/B4: 5.97939	Sterimol/L: 17.5805

Surface and Volume Properties
Accessible surface: 532.287	Positive charged surface: 342.526	Negative charged surface: 189.761	Volume: 276.5
Hydrophobic surface: 406.646	Hydrophilic surface: 125.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.