MMsINC Database Search


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MMsINC code: MMs01120104

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\C(=C/c1ccccc1)\C

InChI:

InChI=1/C17H16N2O2/c1-13(11-14-7-3-2-4-8-14)12-18-19-17(21)15-9-5-6-10-16(15)20/h2-12,20H,1H3,(H,19,21)/b13-11+,18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.891 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.69897	SlogP: 3.2113	Reactive groups: 0

Topological Properties
Globularity: 0.0104448	Sterimol/B1: 2.10172	Sterimol/B2: 2.98438	Sterimol/B3: 3.18609
Sterimol/B4: 5.37637	Sterimol/L: 18.7081

Surface and Volume Properties
Accessible surface: 542.939	Positive charged surface: 313.014	Negative charged surface: 229.926	Volume: 277.625
Hydrophobic surface: 430.722	Hydrophilic surface: 112.217

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.