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AURORAFEINCHEMIE-ZINC00139498

MMsINC code: MMs00445992

Type: Tautomer
Formula: C₉H₉NO₂

SMILES:

O=C(N)\C=C(\O)/c1ccccc1

InChI:

InChI=1/C9H9NO2/c10-9(12)6-8(11)7-4-2-1-3-5-7/h1-6,11H,(H2,10,12)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.396 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.176 g/mol	logS: -1.8169	SlogP: 1.0708	Reactive groups: 1

Topological Properties
Globularity: 0.134246	Sterimol/B1: 2.87178	Sterimol/B2: 2.95807	Sterimol/B3: 3.14872
Sterimol/B4: 4.98413	Sterimol/L: 10.5697

Surface and Volume Properties
Accessible surface: 348.33	Positive charged surface: 214.431	Negative charged surface: 133.899	Volume: 157.25
Hydrophobic surface: 210.701	Hydrophilic surface: 137.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00445988
AURORAFEINCHEMIE-ZINC00139498