MMsINC Database Search


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MMsINC code: MMs00334266

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

OC(=O)c1cc(NCc2cccnc2)c(cc1)C

InChI:

InChI=1/C14H14N2O2/c1-10-4-5-12(14(17)18)7-13(10)16-9-11-3-2-6-15-8-11/h2-8,16H,9H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2058 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -1.82097	SlogP: 2.96672	Reactive groups: 0

Topological Properties
Globularity: 0.0618387	Sterimol/B1: 2.2632	Sterimol/B2: 3.49352	Sterimol/B3: 3.7444
Sterimol/B4: 7.71674	Sterimol/L: 14.8354

Surface and Volume Properties
Accessible surface: 478.212	Positive charged surface: 307.654	Negative charged surface: 170.558	Volume: 238.125
Hydrophobic surface: 356.182	Hydrophilic surface: 122.03

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00334267
ASINEX-ZINC04413495