MMsINC Database Search


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MMsINC code: MMs01615377

Type: Tautomer
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1ccc(N\N=C\c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C14H12N2O3/c17-12-7-5-11(6-8-12)16-15-9-10-3-1-2-4-13(10)14(18)19/h1-9,16-17H,(H,18,19)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1748 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.61436	SlogP: 2.5364	Reactive groups: 0

Topological Properties
Globularity: 0.00284753	Sterimol/B1: 2.09787	Sterimol/B2: 2.48333	Sterimol/B3: 2.55215
Sterimol/B4: 6.94602	Sterimol/L: 15.2553

Surface and Volume Properties
Accessible surface: 490.371	Positive charged surface: 282.74	Negative charged surface: 207.631	Volume: 239.375
Hydrophobic surface: 310.285	Hydrophilic surface: 180.086

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs01615376
ENAMINE-ZINC05447289