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APOLLO-ZINC00154200

MMsINC code: MMs00044326

Type: Neutral
Formula: C₉H₆N₂O₂

SMILES:

OC(=O)c1nc2c(cc1)cncc2

InChI:

InChI=1/C9H6N2O2/c12-9(13)8-2-1-6-5-10-4-3-7(6)11-8/h1-5H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6457 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 174.159 g/mol	logS: -0.8376	SlogP: 1.328	Reactive groups: 0

Topological Properties
Globularity: 1.37716e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09819	Sterimol/B3: 2.52784
Sterimol/B4: 5.89741	Sterimol/L: 10.8142

Surface and Volume Properties
Accessible surface: 340.399	Positive charged surface: 210.971	Negative charged surface: 123.892	Volume: 156.5
Hydrophobic surface: 201.436	Hydrophilic surface: 138.963

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00044327
APOLLO-ZINC00154200