MMsINC Database Search


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MMsINC code: MMs01318043

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O=C1NC=C(C=C1)C(OCC(=O)N(C)c1ccccc1)=O

InChI:

InChI=1/C15H14N2O4/c1-17(12-5-3-2-4-6-12)14(19)10-21-15(20)11-7-8-13(18)16-9-11/h2-9H,10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4768 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.99854	SlogP: 0.7625	Reactive groups: 0

Topological Properties
Globularity: 0.0365403	Sterimol/B1: 1.99072	Sterimol/B2: 2.99477	Sterimol/B3: 3.91638
Sterimol/B4: 6.76622	Sterimol/L: 16.9784

Surface and Volume Properties
Accessible surface: 527.145	Positive charged surface: 305.05	Negative charged surface: 222.095	Volume: 264.625
Hydrophobic surface: 379.867	Hydrophilic surface: 147.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.