MMsINC Database Search


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MMsINC code: MMs00067400

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O1c2c(OCC1C(=O)Nc1ncccc1)cccc2

InChI:

InChI=1/C14H12N2O3/c17-14(16-13-7-3-4-8-15-13)12-9-18-10-5-1-2-6-11(10)19-12/h1-8,12H,9H2,(H,15,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.715 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.68403	SlogP: 1.8601	Reactive groups: 0

Topological Properties
Globularity: 0.0196215	Sterimol/B1: 2.85107	Sterimol/B2: 3.16296	Sterimol/B3: 3.53429
Sterimol/B4: 4.15598	Sterimol/L: 16.1868

Surface and Volume Properties
Accessible surface: 483.22	Positive charged surface: 303.992	Negative charged surface: 179.227	Volume: 233.5
Hydrophobic surface: 406.772	Hydrophilic surface: 76.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.