MMsINC Database Search


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MMsINC code: MMs02616966

Type: Neutral
Formula: C₁₁H₁₄N₂O₂

SMILES:

OC(=O)C1(NCCC1)Cc1ccncc1

InChI:

InChI=1/C11H14N2O2/c14-10(15)11(4-1-5-13-11)8-9-2-6-12-7-3-9/h2-3,6-7,13H,1,4-5,8H2,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.019 kcal/mol

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

Topological Properties
Globularity: 0.174702	Sterimol/B1: 2.85868	Sterimol/B2: 3.74064	Sterimol/B3: 3.92235
Sterimol/B4: 4.95809	Sterimol/L: 11.2788

Surface and Volume Properties
Accessible surface: 390.353	Positive charged surface: 293.965	Negative charged surface: 96.3879	Volume: 200
Hydrophobic surface: 291.206	Hydrophilic surface: 99.147

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.