MMsINC Database Search


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MMsINC code: MMs00120461

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc2nc([nH]c2cc1)C(C)C

InChI:

InChI=1/C11H12N2O2/c1-6(2)10-12-8-4-3-7(11(14)15)5-9(8)13-10/h3-6H,1-2H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2769 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -2.43026	SlogP: 1.0498	Reactive groups: 0

Topological Properties
Globularity: 0.077206	Sterimol/B1: 2.38469	Sterimol/B2: 3.76669	Sterimol/B3: 4.27323
Sterimol/B4: 4.91018	Sterimol/L: 13.38

Surface and Volume Properties
Accessible surface: 410.764	Positive charged surface: 223.278	Negative charged surface: 187.486	Volume: 195.5
Hydrophobic surface: 242.212	Hydrophilic surface: 168.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00120460
ASINEX-ZINC00337252