MMsINC Database Search


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MMsINC code: MMs03760255

Type: Ionized
Formula: C₁₄H₁₁N₂O₄-

SMILES:

O(C)c1cc(N=Nc2ccccc2C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H12N2O4/c1-20-9-6-7-13(17)12(8-9)16-15-11-5-3-2-4-10(11)14(18)19/h2-8,17H,1H3,(H,18,19)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4942 kcal/mol

Physical Properties
Molecular Weight: 271.252 g/mol	logS: -3.19596	SlogP: 2.1797	Reactive groups: 0

Topological Properties
Globularity: 0.0206437	Sterimol/B1: 2.43471	Sterimol/B2: 3.42473	Sterimol/B3: 3.52925
Sterimol/B4: 6.25834	Sterimol/L: 14.986

Surface and Volume Properties
Accessible surface: 479.217	Positive charged surface: 258.103	Negative charged surface: 221.114	Volume: 244.625
Hydrophobic surface: 365.641	Hydrophilic surface: 113.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs03760254
PUBCHEM-ZINC06483982