MMsINC Database Search


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MMsINC code: MMs00480131

Type: Ionized
Formula: C₁₅H₉N₂O₂-

SMILES:

O=C([O-])c1c2ncc(nc2ccc1)-c1ccccc1

InChI:

InChI=1/C15H10N2O2/c18-15(19)11-7-4-8-12-14(11)16-9-13(17-12)10-5-2-1-3-6-10/h1-9H,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.119 kcal/mol

Physical Properties
Molecular Weight: 249.249 g/mol	logS: -3.30911	SlogP: 1.6603	Reactive groups: 0

Topological Properties
Globularity: 0.0181359	Sterimol/B1: 2.52493	Sterimol/B2: 3.16611	Sterimol/B3: 4.10317
Sterimol/B4: 4.6413	Sterimol/L: 14.2805

Surface and Volume Properties
Accessible surface: 458.255	Positive charged surface: 224.624	Negative charged surface: 228.511	Volume: 231.75
Hydrophobic surface: 338.061	Hydrophilic surface: 120.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00480130
AURORAFEINCHEMIE-ZINC06732117