MMsINC Database Search


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MMsINC code: MMs00596684

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O=C1N2C(=Nc3c1cccc3)CCC2C(OCC)=O

InChI:

InChI=1/C14H14N2O3/c1-2-19-14(18)11-7-8-12-15-10-6-4-3-5-9(10)13(17)16(11)12/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2056 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.05337	SlogP: 1.8979	Reactive groups: 0

Topological Properties
Globularity: 0.0333261	Sterimol/B1: 3.0676	Sterimol/B2: 3.08003	Sterimol/B3: 3.2637
Sterimol/B4: 6.1131	Sterimol/L: 15.2323

Surface and Volume Properties
Accessible surface: 478.577	Positive charged surface: 315.061	Negative charged surface: 163.516	Volume: 243.5
Hydrophobic surface: 382.985	Hydrophilic surface: 95.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.