MMsINC Database Search


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MMsINC code: MMs02402568

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

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

InChI:

InChI=1/C14H10N2O5/c17-12-6-5-8(7-10(12)14(20)21)15-16-11-4-2-1-3-9(11)13(18)19/h1-7,17H,(H,18,19)(H,20,21)/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7646 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -2.85453	SlogP: 3.204	Reactive groups: 0

Topological Properties
Globularity: 0.00153893	Sterimol/B1: 2.097	Sterimol/B2: 2.23011	Sterimol/B3: 3.37075
Sterimol/B4: 6.47006	Sterimol/L: 14.9965

Surface and Volume Properties
Accessible surface: 492.142	Positive charged surface: 269.646	Negative charged surface: 222.496	Volume: 246.25
Hydrophobic surface: 276.534	Hydrophilic surface: 215.608

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02402569
NCID-ZINC04771359