MMsINC Database Search


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MMsINC code: MMs02201103

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

o1cccc1\C=N\NC(=O)CCC(=O)Nc1ccccc1C

InChI:

InChI=1/C16H17N3O3/c1-12-5-2-3-7-14(12)18-15(20)8-9-16(21)19-17-11-13-6-4-10-22-13/h2-7,10-11H,8-9H2,1H3,(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)=78.4236 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -3.44256	SlogP: 2.45702	Reactive groups: 0

Topological Properties
Globularity: 0.00787527	Sterimol/B1: 2.01559	Sterimol/B2: 2.30834	Sterimol/B3: 3.04408
Sterimol/B4: 6.75546	Sterimol/L: 20.6261

Surface and Volume Properties
Accessible surface: 585.709	Positive charged surface: 350.297	Negative charged surface: 235.413	Volume: 289.5
Hydrophobic surface: 455.673	Hydrophilic surface: 130.036

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.