MMsINC Database Search


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MMsINC code: MMs00281184

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1cc(ccc1C)C)C(=O)NCc1ccncc1

InChI:

InChI=1/C16H17N3O2/c1-11-3-4-12(2)14(9-11)19-16(21)15(20)18-10-13-5-7-17-8-6-13/h3-9H,10H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1177 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.90369	SlogP: 2.21974	Reactive groups: 0

Topological Properties
Globularity: 0.043571	Sterimol/B1: 1.969	Sterimol/B2: 3.50953	Sterimol/B3: 3.91958
Sterimol/B4: 7.7492	Sterimol/L: 16.0103

Surface and Volume Properties
Accessible surface: 547.357	Positive charged surface: 364.154	Negative charged surface: 183.203	Volume: 277.75
Hydrophobic surface: 440.706	Hydrophilic surface: 106.651

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.