MMsINC Database Search


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MMsINC code: MMs00090186

Type: Ionized
Formula: C₁₄H₉N₂O₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H10N2O2/c17-14(18)10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.031 kcal/mol

Physical Properties
Molecular Weight: 237.238 g/mol	logS: -4.72009	SlogP: 1.5934	Reactive groups: 0

Topological Properties
Globularity: 1.66331e-06	Sterimol/B1: 2.09929	Sterimol/B2: 2.10435	Sterimol/B3: 3.93681
Sterimol/B4: 5.12364	Sterimol/L: 14.7093

Surface and Volume Properties
Accessible surface: 446.084	Positive charged surface: 210.152	Negative charged surface: 235.932	Volume: 221.125
Hydrophobic surface: 323.099	Hydrophilic surface: 122.985

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00090185
ASINEX-ZINC00196419