MMsINC Database Search


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MMsINC code: MMs02191824

Type: Ionized
Formula: C₁₂H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(N\N=C(/C)\C2CC2)cc1

InChI:

InChI=1/C12H14N2O2/c1-8(9-2-3-9)13-14-11-6-4-10(5-7-11)12(15)16/h4-7,9,14H,2-3H2,1H3,(H,15,16)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3839 kcal/mol

Physical Properties
Molecular Weight: 217.248 g/mol	logS: -2.08388	SlogP: 1.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0306133	Sterimol/B1: 2.36683	Sterimol/B2: 2.74839	Sterimol/B3: 3.2351
Sterimol/B4: 6.09669	Sterimol/L: 14.3984

Surface and Volume Properties
Accessible surface: 448.754	Positive charged surface: 253.211	Negative charged surface: 195.543	Volume: 216.5
Hydrophobic surface: 312.733	Hydrophilic surface: 136.021

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02191823
NANOSIN-ZINC00254830