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MMsINC code: MMs00181808

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

OC(=O)CC1c2c(-c3ncccc13)cccc2

InChI:

InChI=1/C14H11NO2/c16-13(17)8-12-9-4-1-2-5-10(9)14-11(12)6-3-7-15-14/h1-7,12H,8H2,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.107 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.43167	SlogP: 2.6686	Reactive groups: 0

Topological Properties
Globularity: 0.0551643	Sterimol/B1: 2.76944	Sterimol/B2: 3.22869	Sterimol/B3: 5.17986
Sterimol/B4: 5.22048	Sterimol/L: 11.3538

Surface and Volume Properties
Accessible surface: 414.408	Positive charged surface: 248.183	Negative charged surface: 160.8	Volume: 214.625
Hydrophobic surface: 312.245	Hydrophilic surface: 102.163

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00181809
ASINEX-ZINC00823202