MMsINC Database Search


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MMsINC code: MMs00406930

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])CCc1nc2c(n1CC)cccc2

InChI:

InChI=1/C12H14N2O2/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1637 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.03086	SlogP: 1.00507	Reactive groups: 0

Topological Properties
Globularity: 0.0802192	Sterimol/B1: 2.45559	Sterimol/B2: 2.55847	Sterimol/B3: 3.58263
Sterimol/B4: 6.99175	Sterimol/L: 13.2604

Surface and Volume Properties
Accessible surface: 427.27	Positive charged surface: 242.931	Negative charged surface: 184.339	Volume: 213
Hydrophobic surface: 285.162	Hydrophilic surface: 142.108

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

search links for this molecule:

Parent related molecule:

MMs00406929
ASINEX-ZINC04942657