MMsINC Database Search


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MMsINC code: MMs00757463

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1ncccc1)C(=O)CCCc1ccccc1

InChI:

InChI=1/C16H17N3O2/c17-16(14-10-4-5-12-18-14)19-21-15(20)11-6-9-13-7-2-1-3-8-13/h1-5,7-8,10,12H,6,9,11H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8166 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.28162	SlogP: 2.26797	Reactive groups: 0

Topological Properties
Globularity: 0.0313737	Sterimol/B1: 3.32558	Sterimol/B2: 3.61719	Sterimol/B3: 3.61804
Sterimol/B4: 5.61479	Sterimol/L: 18.8102

Surface and Volume Properties
Accessible surface: 565.987	Positive charged surface: 366.687	Negative charged surface: 199.3	Volume: 283.25
Hydrophobic surface: 440.617	Hydrophilic surface: 125.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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.