MMsINC Database Search


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MMsINC code: MMs00113233

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1c(cccc1C)C(=O)NNC(=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.008 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.85584	SlogP: 2.08384	Reactive groups: 0

Topological Properties
Globularity: 0.00600428	Sterimol/B1: 2.07693	Sterimol/B2: 2.46622	Sterimol/B3: 2.66065
Sterimol/B4: 6.81055	Sterimol/L: 17.0685

Surface and Volume Properties
Accessible surface: 523.814	Positive charged surface: 300.64	Negative charged surface: 223.174	Volume: 272.625
Hydrophobic surface: 411.16	Hydrophilic surface: 112.654

Pharmacophoric Properties
Hydrogen bond donors: 3	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.