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MMsINC code: MMs01898965

Type: Ionized
Formula: C₁₀H₁₁N₂O₂-

SMILES:

O=C([O-])c1cc2CCCCc2nc1N

InChI:

InChI=1/C10H12N2O2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h5H,1-4H2,(H2,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.40311 kcal/mol

Physical Properties
Molecular Weight: 191.21 g/mol	logS: -1.47754	SlogP: -0.09396	Reactive groups: 0

Topological Properties
Globularity: 0.0449247	Sterimol/B1: 2.90923	Sterimol/B2: 2.92893	Sterimol/B3: 3.01268
Sterimol/B4: 5.22868	Sterimol/L: 11.5289

Surface and Volume Properties
Accessible surface: 375.644	Positive charged surface: 241.952	Negative charged surface: 133.692	Volume: 177.125
Hydrophobic surface: 218.763	Hydrophilic surface: 156.881

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:

MMs01898964
IBS-ZINC04824244