MMsINC Database Search


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MMsINC code: MMs00119146

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccncc1

InChI:

InChI=1/C14H14N2O3/c1-18-12-4-3-10(9-13(12)19-2)14(17)16-11-5-7-15-8-6-11/h3-9H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9354 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.19749	SlogP: 2.3511	Reactive groups: 0

Topological Properties
Globularity: 0.0228291	Sterimol/B1: 2.06311	Sterimol/B2: 2.52886	Sterimol/B3: 2.95676
Sterimol/B4: 7.48182	Sterimol/L: 15.2586

Surface and Volume Properties
Accessible surface: 490.046	Positive charged surface: 369.639	Negative charged surface: 120.406	Volume: 245
Hydrophobic surface: 419.254	Hydrophilic surface: 70.792

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.