MMsINC Database Search


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MMsINC code: MMs02504677

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O=C1N2N(C(C=CC2C(OC)=O)C)C(=O)c2c1cc1c(c2)cccc1

InChI:

InChI=1/C19H16N2O4/c1-11-7-8-16(19(24)25-2)21-18(23)15-10-13-6-4-3-5-12(13)9-14(15)17(22)20(11)21/h3-11,16H,1-2H3/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.085 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.99384	SlogP: 2.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0794157	Sterimol/B1: 2.60994	Sterimol/B2: 2.97112	Sterimol/B3: 5.12062
Sterimol/B4: 5.73238	Sterimol/L: 16.2903

Surface and Volume Properties
Accessible surface: 539.201	Positive charged surface: 324.89	Negative charged surface: 203.41	Volume: 305
Hydrophobic surface: 410.622	Hydrophilic surface: 128.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.