MMsINC Database Search


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MMsINC code: MMs00334264

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1964 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -1.6605	SlogP: 2.6583	Reactive groups: 0

Topological Properties
Globularity: 0.0701159	Sterimol/B1: 3.42474	Sterimol/B2: 3.54646	Sterimol/B3: 3.7686
Sterimol/B4: 6.19807	Sterimol/L: 14.0015

Surface and Volume Properties
Accessible surface: 447.834	Positive charged surface: 288.701	Negative charged surface: 159.133	Volume: 219.5
Hydrophobic surface: 336.852	Hydrophilic surface: 110.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00334265
ASINEX-ZINC04413492