MMsINC Database Search


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MMsINC code: MMs00138202

Type: Neutral
Formula: C₉H₈N₂O₂

SMILES:

OC(=O)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H8N2O2/c12-9(13)5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.426 kcal/mol

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.66727	SlogP: 1.18997	Reactive groups: 0

Topological Properties
Globularity: 0.0399984	Sterimol/B1: 2.56192	Sterimol/B2: 3.35236	Sterimol/B3: 3.3962
Sterimol/B4: 4.38736	Sterimol/L: 12.302

Surface and Volume Properties
Accessible surface: 370.095	Positive charged surface: 222.121	Negative charged surface: 147.974	Volume: 160.625
Hydrophobic surface: 228.934	Hydrophilic surface: 141.161

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00138203
ASINEX-ZINC00529791