MMsINC Database Search


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MMsINC code: MMs00056450

Type: Neutral
Formula: C₁₀H₈N₂O₂

SMILES:

OC(=O)c1ccc(nc1)-n1cccc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12/h1-7H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7297 kcal/mol

Physical Properties
Molecular Weight: 188.186 g/mol	logS: -0.56849	SlogP: 1.5705	Reactive groups: 0

Topological Properties
Globularity: 2.14959e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.09765	Sterimol/B3: 3.23869
Sterimol/B4: 4.23309	Sterimol/L: 13.0591

Surface and Volume Properties
Accessible surface: 377.605	Positive charged surface: 207.195	Negative charged surface: 170.41	Volume: 177.25
Hydrophobic surface: 227.742	Hydrophilic surface: 149.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00056451
APOLLO-ZINC03884061