MMsINC Database Search


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MMsINC code: MMs00445356

Type: Ionized
Formula: C₁₄H₁₅N₂O₂-

SMILES:

O=C([O-])CCc1ccc(-n2nc(cc2C)C)cc1

InChI:

InChI=1/C14H16N2O2/c1-10-9-11(2)16(15-10)13-6-3-12(4-7-13)5-8-14(17)18/h3-4,6-7,9H,5,8H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7411 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -2.33881	SlogP: 1.17161	Reactive groups: 0

Topological Properties
Globularity: 0.0392945	Sterimol/B1: 2.17792	Sterimol/B2: 3.16331	Sterimol/B3: 3.28801
Sterimol/B4: 6.56959	Sterimol/L: 15.6503

Surface and Volume Properties
Accessible surface: 487.625	Positive charged surface: 270.003	Negative charged surface: 217.621	Volume: 243.125
Hydrophobic surface: 373.82	Hydrophilic surface: 113.805

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:

MMs00445355
ASINEX-ZINC06681884