MMsINC Database Search


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MMsINC code: MMs00163479

Type: Ionized
Formula: C₁₁H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(N2CCCC2)cc1

InChI:

InChI=1/C11H14N2O2/c12-9-7-8(11(14)15)3-4-10(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6,12H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8685 kcal/mol

Physical Properties
Molecular Weight: 205.237 g/mol	logS: -1.8154	SlogP: 0.2325	Reactive groups: 0

Topological Properties
Globularity: 0.0529574	Sterimol/B1: 2.46403	Sterimol/B2: 3.05948	Sterimol/B3: 3.07741
Sterimol/B4: 5.88464	Sterimol/L: 12.7164

Surface and Volume Properties
Accessible surface: 400.068	Positive charged surface: 260.275	Negative charged surface: 139.794	Volume: 198.25
Hydrophobic surface: 254.509	Hydrophilic surface: 145.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00163478
ASINEX-ZINC00785071