MMsINC Database Search


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MMsINC code: MMs03781396

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1ccc(N=Nc2ccccc2C)cc1C(O)=O

InChI:

InChI=1/C14H12N2O3/c1-9-4-2-3-5-12(9)16-15-10-6-7-13(17)11(8-10)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1285 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -3.0456	SlogP: 3.81422	Reactive groups: 0

Topological Properties
Globularity: 0.00523961	Sterimol/B1: 2.16243	Sterimol/B2: 2.35827	Sterimol/B3: 2.50586
Sterimol/B4: 6.79819	Sterimol/L: 15.0278

Surface and Volume Properties
Accessible surface: 483.378	Positive charged surface: 272.184	Negative charged surface: 211.194	Volume: 239.375
Hydrophobic surface: 350.818	Hydrophilic surface: 132.56

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03781397
PUBCHEM-ZINC06523227