MMsINC Database Search


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MMsINC code: MMs00056451

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1ccc(nc1)-n1cccc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12/h1-7H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8228 kcal/mol

Physical Properties
Molecular Weight: 187.178 g/mol	logS: -0.82894	SlogP: 0.2358	Reactive groups: 0

Topological Properties
Globularity: 1.08021e-08	Sterimol/B1: 2.09735	Sterimol/B2: 2.09754	Sterimol/B3: 3.02443
Sterimol/B4: 4.281	Sterimol/L: 12.6884

Surface and Volume Properties
Accessible surface: 375.174	Positive charged surface: 174.805	Negative charged surface: 200.369	Volume: 177.125
Hydrophobic surface: 225.647	Hydrophilic surface: 149.527

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00056450
APOLLO-ZINC03884061