MMsINC Database Search


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MMsINC code: MMs02159708

Type: Ionized
Formula: C₁₁H₇N₂O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1cncnc1

InChI:

InChI=1/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.511 kcal/mol

Physical Properties
Molecular Weight: 199.189 g/mol	logS: -2.94397	SlogP: 0.5071	Reactive groups: 0

Topological Properties
Globularity: 0.0283049	Sterimol/B1: 2.38801	Sterimol/B2: 2.41439	Sterimol/B3: 2.9731
Sterimol/B4: 4.73883	Sterimol/L: 13.5522

Surface and Volume Properties
Accessible surface: 385.798	Positive charged surface: 211.36	Negative charged surface: 169.359	Volume: 185.25
Hydrophobic surface: 221.061	Hydrophilic surface: 164.737

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

search links for this molecule:

Parent related molecule:

MMs02159707
MAYBRIDGE-ZINC02563825