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MMsINC code: MMs02214948

Type: Ionized
Formula: C₁₁H₁₁N₂O₂-

SMILES:

O=C([O-])Cn1c2cc(C)c(cc2nc1)C

InChI:

InChI=1/C11H12N2O2/c1-7-3-9-10(4-8(7)2)13(6-12-9)5-11(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5478 kcal/mol

Physical Properties
Molecular Weight: 203.221 g/mol	logS: -2.90272	SlogP: 0.66944	Reactive groups: 0

Topological Properties
Globularity: 0.0552729	Sterimol/B1: 2.84405	Sterimol/B2: 3.11037	Sterimol/B3: 3.53844
Sterimol/B4: 5.11119	Sterimol/L: 11.6802

Surface and Volume Properties
Accessible surface: 395.391	Positive charged surface: 219.52	Negative charged surface: 175.871	Volume: 193.5
Hydrophobic surface: 284.663	Hydrophilic surface: 110.728

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:

MMs02214947
NCID-ZINC00393641