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MMsINC code: MMs02265169

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

OC(=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)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9891 kcal/mol

Physical Properties
Molecular Weight: 214.224 g/mol	logS: -1.87516	SlogP: 2.4635	Reactive groups: 0

Topological Properties
Globularity: 0.0182493	Sterimol/B1: 2.40048	Sterimol/B2: 2.85516	Sterimol/B3: 2.97237
Sterimol/B4: 4.47857	Sterimol/L: 15.2427

Surface and Volume Properties
Accessible surface: 435.83	Positive charged surface: 242.727	Negative charged surface: 193.103	Volume: 204.375
Hydrophobic surface: 266.296	Hydrophilic surface: 169.534

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02265170
NCID-ZINC01615528