MMsINC Database Search


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MMsINC code: MMs00783111

Type: Ionized
Formula: C₁₂H₁₈N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)C)c1cccnc1

InChI:

InChI=1/C12H17N3O/c1-15-7-4-11(5-8-15)14-12(16)10-3-2-6-13-9-10/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4169 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -0.69875	SlogP: -0.5115	Reactive groups: 0

Topological Properties
Globularity: 0.0404502	Sterimol/B1: 2.88596	Sterimol/B2: 3.22704	Sterimol/B3: 3.40629
Sterimol/B4: 3.848	Sterimol/L: 15.1779

Surface and Volume Properties
Accessible surface: 456.335	Positive charged surface: 369.791	Negative charged surface: 86.5447	Volume: 227.5
Hydrophobic surface: 354.859	Hydrophilic surface: 101.476

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

MMs00783110
CHEMBRIDGE-ZINC04749111