MMsINC Database Search


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MMsINC code: MMs00077682

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cccnc2)cc1)C(C)C

InChI:

InChI=1/C16H16N2O3/c1-11(2)21-16(20)12-5-7-14(8-6-12)18-15(19)13-4-3-9-17-10-13/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3575 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.13288	SlogP: 2.8991	Reactive groups: 0

Topological Properties
Globularity: 0.0262522	Sterimol/B1: 2.16686	Sterimol/B2: 3.8124	Sterimol/B3: 3.82657
Sterimol/B4: 4.85193	Sterimol/L: 18.6244

Surface and Volume Properties
Accessible surface: 547.141	Positive charged surface: 349.462	Negative charged surface: 197.679	Volume: 276.25
Hydrophobic surface: 420.861	Hydrophilic surface: 126.28

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.