MMsINC Database Search


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MMsINC code: MMs00083007

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O1CCN(CC1)C(Oc1c2ncccc2ccc1)=O

InChI:

InChI=1/C14H14N2O3/c17-14(16-7-9-18-10-8-16)19-12-5-1-3-11-4-2-6-15-13(11)12/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2424 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.34629	SlogP: 2.0658	Reactive groups: 0

Topological Properties
Globularity: 0.0896046	Sterimol/B1: 2.52293	Sterimol/B2: 3.5297	Sterimol/B3: 3.80436
Sterimol/B4: 7.40293	Sterimol/L: 13.6141

Surface and Volume Properties
Accessible surface: 479	Positive charged surface: 348.054	Negative charged surface: 124.983	Volume: 240.75
Hydrophobic surface: 428.151	Hydrophilic surface: 50.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.