MMsINC Database Search


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MMsINC code: MMs00334265

Type: Ionized
Formula: C₁₃H₁₁N₂O₂-

SMILES:

O=C([O-])c1ccccc1NCc1cccnc1

InChI:

InChI=1/C13H12N2O2/c16-13(17)11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-8,15H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0738 kcal/mol

Physical Properties
Molecular Weight: 227.243 g/mol	logS: -1.92095	SlogP: 1.3236	Reactive groups: 0

Topological Properties
Globularity: 0.048407	Sterimol/B1: 2.95865	Sterimol/B2: 3.16125	Sterimol/B3: 3.58577
Sterimol/B4: 5.44568	Sterimol/L: 14.2218

Surface and Volume Properties
Accessible surface: 440.951	Positive charged surface: 262.596	Negative charged surface: 178.356	Volume: 219
Hydrophobic surface: 340.672	Hydrophilic surface: 100.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00334264
ASINEX-ZINC04413492