MMsINC Database Search


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MMsINC code: MMs00498852

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C/1NC(=O)N\C\1=C\c1c2c(n(c1)C(CC)C)cccc2

InChI:

InChI=1/C16H17N3O2/c1-3-10(2)19-9-11(12-6-4-5-7-14(12)19)8-13-15(20)18-16(21)17-13/h4-10H,3H2,1-2H3,(H2,17,18,20,21)/b13-8+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5378 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.51985	SlogP: 2.8881	Reactive groups: 0

Topological Properties
Globularity: 0.107578	Sterimol/B1: 2.2675	Sterimol/B2: 2.40531	Sterimol/B3: 4.71469
Sterimol/B4: 9.53974	Sterimol/L: 13.441

Surface and Volume Properties
Accessible surface: 508.851	Positive charged surface: 309.768	Negative charged surface: 193.6	Volume: 273.25
Hydrophobic surface: 315.035	Hydrophilic surface: 193.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.