MMsINC Database Search


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MMsINC code: MMs03358471

Type: Ionized
Formula: C₁₂H₁₅N₂O₂-

SMILES:

O=C([O-])c1cccnc1N1CC(CCC1)C

InChI:

InChI=1/C12H16N2O2/c1-9-4-3-7-14(8-9)11-10(12(15)16)5-2-6-13-11/h2,5-6,9H,3-4,7-8H2,1H3,(H,15,16)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3868 kcal/mol

Physical Properties
Molecular Weight: 219.264 g/mol	logS: -1.55118	SlogP: 0.6814	Reactive groups: 0

Topological Properties
Globularity: 0.114074	Sterimol/B1: 2.7889	Sterimol/B2: 3.03624	Sterimol/B3: 4.25246
Sterimol/B4: 6.34061	Sterimol/L: 12.1408

Surface and Volume Properties
Accessible surface: 422.568	Positive charged surface: 286.077	Negative charged surface: 136.491	Volume: 214.375
Hydrophobic surface: 315.944	Hydrophilic surface: 106.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03358470
PUBCHEM-ZINC05720808