MMsINC Database Search


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MMsINC code: MMs00068020

Type: Ionized
Formula: C₁₃H₁₅N₂O₂-

SMILES:

O=C([O-])CCn1c2c(nc1C(C)C)cccc2

InChI:

InChI=1/C13H16N2O2/c1-9(2)13-14-10-5-3-4-6-11(10)15(13)8-7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5748 kcal/mol

Physical Properties
Molecular Weight: 231.275 g/mol	logS: -2.23263	SlogP: 1.5661	Reactive groups: 0

Topological Properties
Globularity: 0.155255	Sterimol/B1: 2.29581	Sterimol/B2: 3.17816	Sterimol/B3: 4.92862
Sterimol/B4: 7.86306	Sterimol/L: 11.5569

Surface and Volume Properties
Accessible surface: 455.425	Positive charged surface: 263.149	Negative charged surface: 192.276	Volume: 230.25
Hydrophobic surface: 304.087	Hydrophilic surface: 151.338

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:

MMs00068019
ASINEX-ZINC00065286