MMsINC Database Search


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MMsINC code: MMs00099810

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N(CCC1)C(=O)c1n(cnc1)C(C)c1ccccc1

InChI:

InChI=1/C16H17N3O2/c1-12(13-6-3-2-4-7-13)19-11-17-10-14(19)16(21)18-9-5-8-15(18)20/h2-4,6-7,10-12H,5,8-9H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.251 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.79112	SlogP: 2.3505	Reactive groups: 0

Topological Properties
Globularity: 0.167122	Sterimol/B1: 2.23557	Sterimol/B2: 2.60481	Sterimol/B3: 5.28146
Sterimol/B4: 6.91011	Sterimol/L: 13.4525

Surface and Volume Properties
Accessible surface: 512.069	Positive charged surface: 334.781	Negative charged surface: 177.288	Volume: 271.875
Hydrophobic surface: 420.439	Hydrophilic surface: 91.63

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.