MMsINC Database Search


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MMsINC code: MMs02265170

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])c1ccc(\N=C\c2[nH]ccc2)cc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h1-8,13H,(H,15,16)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5807 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.13561	SlogP: 1.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0607507	Sterimol/B1: 3.2466	Sterimol/B2: 3.63148	Sterimol/B3: 3.64617
Sterimol/B4: 3.6971	Sterimol/L: 14.9519

Surface and Volume Properties
Accessible surface: 433.162	Positive charged surface: 215.957	Negative charged surface: 217.205	Volume: 203.875
Hydrophobic surface: 269.881	Hydrophilic surface: 163.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02265169
NCID-ZINC01615528