MMsINC Database Search


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MMsINC code: MMs02308413

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])c1cc(Nc2ncccc2)ccc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)9-4-3-5-10(8-9)14-11-6-1-2-7-13-11/h1-8H,(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)=46.2532 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.28817	SlogP: 1.1887	Reactive groups: 0

Topological Properties
Globularity: 0.0164907	Sterimol/B1: 2.1271	Sterimol/B2: 2.98834	Sterimol/B3: 3.95368
Sterimol/B4: 5.34505	Sterimol/L: 12.6233

Surface and Volume Properties
Accessible surface: 422.139	Positive charged surface: 222.762	Negative charged surface: 199.377	Volume: 202.25
Hydrophobic surface: 302.669	Hydrophilic surface: 119.47

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:

MMs02308412
NCID-ZINC01672339