MMsINC Database Search


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MMsINC code: MMs01749108

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C)-c1cc(ccc1)C)C

InChI:

InChI=1/C16H17N3O2/c1-10-6-5-7-11(8-10)14-13-12(9-17(14)2)18(3)16(21)19(4)15(13)20/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5189 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.93225	SlogP: 3.00152	Reactive groups: 0

Topological Properties
Globularity: 0.0604004	Sterimol/B1: 2.47916	Sterimol/B2: 4.33393	Sterimol/B3: 5.02428
Sterimol/B4: 5.2109	Sterimol/L: 14.1987

Surface and Volume Properties
Accessible surface: 509.307	Positive charged surface: 366.699	Negative charged surface: 142.608	Volume: 276.25
Hydrophobic surface: 429.818	Hydrophilic surface: 79.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.