MMsINC Database Search


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MMsINC code: MMs00055535

Type: Ionized
Formula: C₉H₅N₂O₂-

SMILES:

O=C([O-])/C(=C/c1cccnc1)/C#N

InChI:

InChI=1/C9H6N2O2/c10-5-8(9(12)13)4-7-2-1-3-11-6-7/h1-4,6H,(H,12,13)/p-1/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4476 kcal/mol

Physical Properties
Molecular Weight: 173.151 g/mol	logS: -1.24937	SlogP: -0.261516	Reactive groups: 0

Topological Properties
Globularity: 0.0758766	Sterimol/B1: 2.27641	Sterimol/B2: 3.41574	Sterimol/B3: 3.83582
Sterimol/B4: 4.65958	Sterimol/L: 11.8242

Surface and Volume Properties
Accessible surface: 355.315	Positive charged surface: 184.723	Negative charged surface: 170.592	Volume: 159.75
Hydrophobic surface: 181.54	Hydrophilic surface: 173.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00055534
APOLLO-ZINC02582762