MMsINC Database Search


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MMsINC code: MMs00787391

Type: Ionized
Formula: C₁₂H₁₈N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)C)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1837 kcal/mol

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

Topological Properties
Globularity: 0.0795552	Sterimol/B1: 3.2232	Sterimol/B2: 3.7573	Sterimol/B3: 3.77877
Sterimol/B4: 3.88459	Sterimol/L: 14.713

Surface and Volume Properties
Accessible surface: 451.29	Positive charged surface: 370.577	Negative charged surface: 80.7134	Volume: 228.625
Hydrophobic surface: 346.886	Hydrophilic surface: 104.404

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:

MMs00787390
CHEMBRIDGE-ZINC04804748