MMsINC Database Search


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MMsINC code: MMs00087230

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C14H12N2O3/c1-9-3-2-4-13(15-9)16-14(17)10-5-6-11-12(7-10)19-8-18-11/h2-7H,8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0799 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.67648	SlogP: 2.37102	Reactive groups: 0

Topological Properties
Globularity: 0.00843322	Sterimol/B1: 2.14526	Sterimol/B2: 2.51661	Sterimol/B3: 2.85429
Sterimol/B4: 6.47393	Sterimol/L: 15.7132

Surface and Volume Properties
Accessible surface: 476.425	Positive charged surface: 295.926	Negative charged surface: 180.499	Volume: 236.375
Hydrophobic surface: 370.346	Hydrophilic surface: 106.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.