MMsINC Database Search


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MMsINC code: MMs03021488

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1ccccc1Nc1ccccc1N

InChI:

InChI=1/C13H12N2O2/c14-10-6-2-4-8-12(10)15-11-7-3-1-5-9(11)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)=56.4091 kcal/mol

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

Topological Properties
Globularity: 0.00581087	Sterimol/B1: 2.20524	Sterimol/B2: 2.46793	Sterimol/B3: 3.48783
Sterimol/B4: 5.86169	Sterimol/L: 13.1358

Surface and Volume Properties
Accessible surface: 421.152	Positive charged surface: 221.187	Negative charged surface: 199.966	Volume: 215.875
Hydrophobic surface: 307.624	Hydrophilic surface: 113.528

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:

MMs03021487
PUBCHEM-ZINC03609637