MMsINC Database Search


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MMsINC code: MMs00480549

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1cccc(N)c1Nc1ccccc1

InChI:

InChI=1/C13H12N2O2/c14-11-8-4-7-10(13(16)17)12(11)15-9-5-2-1-3-6-9/h1-8,15H,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2283 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -2.95593	SlogP: 1.3759	Reactive groups: 0

Topological Properties
Globularity: 0.0653685	Sterimol/B1: 2.75447	Sterimol/B2: 3.23981	Sterimol/B3: 4.01862
Sterimol/B4: 5.2677	Sterimol/L: 12.8322

Surface and Volume Properties
Accessible surface: 426.389	Positive charged surface: 228.931	Negative charged surface: 197.458	Volume: 216.5
Hydrophobic surface: 304.653	Hydrophilic surface: 121.736

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs00480548
AURORAFEINCHEMIE-ZINC06733695