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ENAMINE-ZINC01796963

MMsINC code: MMs01244483

Type: Tautomer
Formula: C₉H₈N₂O₂

SMILES:

Oc1ccccc1C1=NNC(=O)C1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3267 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.175 g/mol	logS: -1.73786	SlogP: 0.6162	Reactive groups: 0

Topological Properties
Globularity: 0.0164714	Sterimol/B1: 2.35504	Sterimol/B2: 2.40361	Sterimol/B3: 2.45946
Sterimol/B4: 5.52647	Sterimol/L: 11.983

Surface and Volume Properties
Accessible surface: 356.831	Positive charged surface: 204.991	Negative charged surface: 151.84	Volume: 161
Hydrophobic surface: 200.209	Hydrophilic surface: 156.622

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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Parent related molecule:

MMs01244482
ENAMINE-ZINC01796963