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MMsINC code: MMs02363097

Type: Neutral
Formula: C₁₂H₁₀N₂O₂

SMILES:

OC(=O)c1ccccc1\N=C\c1[nH]ccc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)10-5-1-2-6-11(10)14-8-9-4-3-7-13-9/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)=39.3691 kcal/mol

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

Topological Properties
Globularity: 0.0368741	Sterimol/B1: 2.59997	Sterimol/B2: 3.00948	Sterimol/B3: 3.46473
Sterimol/B4: 6.27764	Sterimol/L: 13.5079

Surface and Volume Properties
Accessible surface: 427.752	Positive charged surface: 242.829	Negative charged surface: 184.924	Volume: 202.5
Hydrophobic surface: 275.658	Hydrophilic surface: 152.094

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

MMs02363098
NCID-ZINC01753188