MMsINC Database Search


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MMsINC code: MMs02616957

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC(=O)C1(NCCC1)Cc1cccnc1

InChI:

InChI=1/C11H14N2O2/c14-10(15)11(4-2-6-13-11)7-9-3-1-5-12-8-9/h1,3,5,8,13H,2,4,6-7H2,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.263 kcal/mol

Physical Properties
Molecular Weight: 206.245 g/mol	logS: -0.47693	SlogP: 0.83087	Reactive groups: 0

Topological Properties
Globularity: 0.188052	Sterimol/B1: 2.45037	Sterimol/B2: 3.31278	Sterimol/B3: 3.59191
Sterimol/B4: 5.76477	Sterimol/L: 12.0476

Surface and Volume Properties
Accessible surface: 394.692	Positive charged surface: 284.497	Negative charged surface: 110.195	Volume: 198.875
Hydrophobic surface: 303.687	Hydrophilic surface: 91.005

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.