MMsINC Database Search


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MMsINC code: MMs02806118

Type: Ionized
Formula: C₁₀H₇N₂O₂-

SMILES:

O=C([O-])c1c[nH]cc1-c1cccnc1

InChI:

InChI=1/C10H8N2O2/c13-10(14)9-6-12-5-8(9)7-2-1-3-11-4-7/h1-6,12H,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2486 kcal/mol

Physical Properties
Molecular Weight: 187.178 g/mol	logS: -1.22619	SlogP: 0.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0684307	Sterimol/B1: 2.16672	Sterimol/B2: 3.24136	Sterimol/B3: 3.40923
Sterimol/B4: 5.05488	Sterimol/L: 11.4863

Surface and Volume Properties
Accessible surface: 362.532	Positive charged surface: 204.982	Negative charged surface: 157.55	Volume: 171
Hydrophobic surface: 189.68	Hydrophilic surface: 172.852

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:

MMs02806117
PUBCHEM-ZINC01442820