MMsINC Database Search


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MMsINC code: MMs01075939

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1cc(O)ccc1\C=N\c1cc(ccc1)C(=O)N

InChI:

InChI=1/C14H12N2O3/c15-14(19)9-2-1-3-11(6-9)16-8-10-4-5-12(17)7-13(10)18/h1-8,17-18H,(H2,15,19)/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9616 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.83784	SlogP: 1.9473	Reactive groups: 0

Topological Properties
Globularity: 0.0234625	Sterimol/B1: 2.11165	Sterimol/B2: 2.4912	Sterimol/B3: 3.47993
Sterimol/B4: 6.09301	Sterimol/L: 16.0448

Surface and Volume Properties
Accessible surface: 476.751	Positive charged surface: 282.546	Negative charged surface: 194.205	Volume: 236.75
Hydrophobic surface: 274.551	Hydrophilic surface: 202.2

Pharmacophoric Properties
Hydrogen bond donors: 3	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.