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MMsINC code: MMs02116089

Type: Ionized
Formula: C₁₄H₉N₂O₃-

SMILES:

O=C(c1c(C#N)c([nH]c1C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H10N2O3/c1-8-11(10(7-15)12(16-8)14(18)19)13(17)9-5-3-2-4-6-9/h2-6,16H,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7896 kcal/mol

Physical Properties
Molecular Weight: 253.237 g/mol	logS: -2.948	SlogP: 0.789304	Reactive groups: 0

Topological Properties
Globularity: 0.113242	Sterimol/B1: 2.08234	Sterimol/B2: 3.33111	Sterimol/B3: 3.81303
Sterimol/B4: 7.69619	Sterimol/L: 12.9362

Surface and Volume Properties
Accessible surface: 447.571	Positive charged surface: 213.8	Negative charged surface: 233.771	Volume: 232.875
Hydrophobic surface: 252.355	Hydrophilic surface: 195.216

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

search links for this molecule:

Parent related molecule:

MMs02116088
KEYORGANICS-ZINC04013855