MMsINC Database Search


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MMsINC code: MMs02201092

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

o1cccc1\C=N\NC(=O)CCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C16H17N3O3/c1-12-4-2-5-13(10-12)18-15(20)7-8-16(21)19-17-11-14-6-3-9-22-14/h2-6,9-11H,7-8H2,1H3,(H,18,20)(H,19,21)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9917 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.75601	SlogP: 2.45702	Reactive groups: 0

Topological Properties
Globularity: 0.0100188	Sterimol/B1: 2.16418	Sterimol/B2: 2.6259	Sterimol/B3: 3.40909
Sterimol/B4: 5.43938	Sterimol/L: 21.4328

Surface and Volume Properties
Accessible surface: 589.781	Positive charged surface: 356.074	Negative charged surface: 233.707	Volume: 289.625
Hydrophobic surface: 449.025	Hydrophilic surface: 140.756

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.