MMsINC Database Search


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MMsINC code: MMs03589327

Type: Ionized
Formula: C₁₅H₂₀ClN₄+

SMILES:

Clc1ccc(N2CC[NH+](CC2)Cc2nccn2C)cc1

InChI:

InChI=1/C15H19ClN4/c1-18-7-6-17-15(18)12-19-8-10-20(11-9-19)14-4-2-13(16)3-5-14/h2-7H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4883 kcal/mol

Physical Properties
Molecular Weight: 291.806 g/mol	logS: -2.16687	SlogP: 1.6042	Reactive groups: 0

Topological Properties
Globularity: 0.0868362	Sterimol/B1: 2.06369	Sterimol/B2: 3.65009	Sterimol/B3: 4.37395
Sterimol/B4: 6.03274	Sterimol/L: 17.489

Surface and Volume Properties
Accessible surface: 539.558	Positive charged surface: 379.245	Negative charged surface: 160.314	Volume: 288.875
Hydrophobic surface: 482.709	Hydrophilic surface: 56.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03589326
PUBCHEM-ZINC06188096