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MAYBRIDGE-ZINC00158606

MMsINC code: MMs02143597

Type: Neutral
Formula: C₁₀H₇NO₂

SMILES:

OC(=O)c1c2c(ncc1)cccc2

InChI:

InChI=1/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7178 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 173.171 g/mol	logS: -1.94282	SlogP: 1.933	Reactive groups: 0

Topological Properties
Globularity: 0.000316198	Sterimol/B1: 2.10393	Sterimol/B2: 2.12005	Sterimol/B3: 2.5801
Sterimol/B4: 6.3272	Sterimol/L: 10.7838

Surface and Volume Properties
Accessible surface: 342.42	Positive charged surface: 198.753	Negative charged surface: 138.132	Volume: 159.125
Hydrophobic surface: 234.265	Hydrophilic surface: 108.155

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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Ions/Tautomers related molecules

MMs02143598
MAYBRIDGE-ZINC00158606