MMsINC Database Search


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MMsINC code: MMs01969930

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(NC1CCCC1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C16H17N3O2/c20-15(18-11-5-1-2-6-11)16(21)19-14-9-3-8-13-12(14)7-4-10-17-13/h3-4,7-11H,1-2,5-6H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4836 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.304	SlogP: 2.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0246806	Sterimol/B1: 2.5621	Sterimol/B2: 2.93048	Sterimol/B3: 3.25603
Sterimol/B4: 7.39926	Sterimol/L: 16.7078

Surface and Volume Properties
Accessible surface: 529.08	Positive charged surface: 347.306	Negative charged surface: 176.277	Volume: 269.875
Hydrophobic surface: 426.161	Hydrophilic surface: 102.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.