MMsINC Database Search


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MMsINC code: MMs01536143

Type: Ionized
Formula: C₁₂H₁₁N₂O₂-

SMILES:

O=C([O-])CCc1cn(nc1)-c1ccccc1

InChI:

InChI=1/C12H12N2O2/c15-12(16)7-6-10-8-13-14(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1953 kcal/mol

Physical Properties
Molecular Weight: 215.232 g/mol	logS: -1.71203	SlogP: 0.55477	Reactive groups: 0

Topological Properties
Globularity: 0.0358977	Sterimol/B1: 3.01544	Sterimol/B2: 3.14398	Sterimol/B3: 3.53603
Sterimol/B4: 4.61156	Sterimol/L: 14.9027

Surface and Volume Properties
Accessible surface: 433.707	Positive charged surface: 236.059	Negative charged surface: 197.648	Volume: 210.375
Hydrophobic surface: 309.266	Hydrophilic surface: 124.441

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01536142
ENAMINE-ZINC04219059