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NCID-ZINC05742744

MMsINC code: MMs02493639

Type: Neutral
Formula: C₈H₇NO₂

SMILES:

OC(=O)C(=N)c1ccccc1

InChI:

InChI=1/C8H7NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,9H,(H,10,11)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7405 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.149 g/mol	logS: -1.88639	SlogP: 1.13907	Reactive groups: 0

Topological Properties
Globularity: 0.0157093	Sterimol/B1: 1.84379	Sterimol/B2: 1.86105	Sterimol/B3: 2.89697
Sterimol/B4: 5.77699	Sterimol/L: 10.9203

Surface and Volume Properties
Accessible surface: 322.656	Positive charged surface: 177.413	Negative charged surface: 145.243	Volume: 139.75
Hydrophobic surface: 180.774	Hydrophilic surface: 141.882

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02493640
NCID-ZINC05742744