MMsINC Database Search


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MMsINC code: MMs00070531

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(Cc2cccnc2)C1=O)c1ccccc1

InChI:

InChI=1/C18H16N2O3/c1-12(21)15-16(14-7-3-2-4-8-14)20(18(23)17(15)22)11-13-6-5-9-19-10-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5513 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -2.51016	SlogP: 2.3013	Reactive groups: 0

Topological Properties
Globularity: 0.297058	Sterimol/B1: 2.46194	Sterimol/B2: 3.29222	Sterimol/B3: 5.61478
Sterimol/B4: 8.88681	Sterimol/L: 13.003

Surface and Volume Properties
Accessible surface: 531.032	Positive charged surface: 308.978	Negative charged surface: 222.054	Volume: 295
Hydrophobic surface: 412.084	Hydrophilic surface: 118.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00070533
ASINEX-ZINC00077932