MMsINC Database Search


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MMsINC code: MMs00584340

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cccnc1)C

InChI:

InChI=1/C14H12N2O3/c1-19-14(18)11-6-2-3-7-12(11)16-13(17)10-5-4-8-15-9-10/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8152 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.47846	SlogP: 2.1205	Reactive groups: 0

Topological Properties
Globularity: 0.0317979	Sterimol/B1: 1.9837	Sterimol/B2: 2.38945	Sterimol/B3: 3.09285
Sterimol/B4: 8.98526	Sterimol/L: 13.38

Surface and Volume Properties
Accessible surface: 473.733	Positive charged surface: 322.466	Negative charged surface: 151.267	Volume: 239.25
Hydrophobic surface: 396.904	Hydrophilic surface: 76.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.