MMsINC Database Search


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MMsINC code: MMs00351026

Type: Ionized
Formula: C₁₂H₇N₂O₃-

SMILES:

o1cccc1-c1[nH]c2c(n1)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C12H8N2O3/c15-12(16)7-3-4-8-9(6-7)14-11(13-8)10-2-1-5-17-10/h1-6H,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0343 kcal/mol

Physical Properties
Molecular Weight: 227.199 g/mol	logS: -4.28754	SlogP: 1.1864	Reactive groups: 0

Topological Properties
Globularity: 5.56831e-09	Sterimol/B1: 2.09719	Sterimol/B2: 2.09745	Sterimol/B3: 3.34628
Sterimol/B4: 5.00655	Sterimol/L: 14.6779

Surface and Volume Properties
Accessible surface: 422.35	Positive charged surface: 191.412	Negative charged surface: 230.938	Volume: 201.375
Hydrophobic surface: 283.668	Hydrophilic surface: 138.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00351025
ASINEX-ZINC04541103