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MMsINC code: MMs02321276

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1ccccc1Nc1ccc(N)cc1

InChI:

InChI=1/C13H12N2O2/c14-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)13(16)17/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)=48.1485 kcal/mol

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

Topological Properties
Globularity: 0.0225752	Sterimol/B1: 2.34179	Sterimol/B2: 2.86021	Sterimol/B3: 3.22326
Sterimol/B4: 5.94198	Sterimol/L: 13.5844

Surface and Volume Properties
Accessible surface: 433.535	Positive charged surface: 235.711	Negative charged surface: 197.824	Volume: 216.5
Hydrophobic surface: 290.68	Hydrophilic surface: 142.855

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:

MMs02321275
NCID-ZINC01688663