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NCID-ZINC05742744

MMsINC code: MMs02493640

Type: Ionized
Formula: C₈H₆NO₂-

SMILES:

O=C([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)/p-1/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5041 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 148.141 g/mol	logS: -2.14684	SlogP: -0.19563	Reactive groups: 0

Topological Properties
Globularity: 0.00570585	Sterimol/B1: 1.97129	Sterimol/B2: 2.40648	Sterimol/B3: 2.50095
Sterimol/B4: 5.07054	Sterimol/L: 10.8925

Surface and Volume Properties
Accessible surface: 317.67	Positive charged surface: 145.467	Negative charged surface: 172.202	Volume: 138.625
Hydrophobic surface: 185.77	Hydrophilic surface: 131.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs02493639
NCID-ZINC05742744