MMsINC Database Search


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MMsINC code: MMs02276538

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O=C1N2N(CC(C)=C(C2)C(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H14N2O3/c1-9-7-16-14(19)11-5-3-4-6-12(11)15(20)17(16)8-13(9)10(2)18/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6167 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.74583	SlogP: 1.4187	Reactive groups: 1

Topological Properties
Globularity: 0.0542178	Sterimol/B1: 2.39167	Sterimol/B2: 3.03742	Sterimol/B3: 4.03578
Sterimol/B4: 6.31651	Sterimol/L: 14.3128

Surface and Volume Properties
Accessible surface: 473.686	Positive charged surface: 281.402	Negative charged surface: 192.284	Volume: 249.5
Hydrophobic surface: 354.149	Hydrophilic surface: 119.537

Pharmacophoric Properties
Hydrogen bond donors: 0	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.