MMsINC Database Search


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MMsINC code: MMs01632704

Type: Ionized
Formula: C₁₄H₁₈N₃O+

SMILES:

Oc1nc(nc2c1cccc2)C[NH+]1CCCCC1

InChI:

InChI=1/C14H17N3O/c18-14-11-6-2-3-7-12(11)15-13(16-14)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2,(H,15,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.3769 kcal/mol

Physical Properties
Molecular Weight: 244.318 g/mol	logS: -2.51676	SlogP: 1.1706	Reactive groups: 0

Topological Properties
Globularity: 0.0866571	Sterimol/B1: 3.71979	Sterimol/B2: 3.93489	Sterimol/B3: 3.9794
Sterimol/B4: 4.5017	Sterimol/L: 14.556

Surface and Volume Properties
Accessible surface: 475.465	Positive charged surface: 345.404	Negative charged surface: 125.211	Volume: 246.5
Hydrophobic surface: 374.724	Hydrophilic surface: 100.741

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01632703
ENAMINE-ZINC05687489