MMsINC Database Search


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MMsINC code: MMs01205427

Type: Tautomer
Formula: C₁₆H₂₂ClN₄+

SMILES:

Clc1cc2nc(nc(NCC[NH+]3CCCC3)c2cc1)CC

InChI:

InChI=1/C16H21ClN4/c1-2-15-19-14-11-12(17)5-6-13(14)16(20-15)18-7-10-21-8-3-4-9-21/h5-6,11H,2-4,7-10H2,1H3,(H,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4825 kcal/mol

Physical Properties
Molecular Weight: 305.833 g/mol	logS: -3.59637	SlogP: 1.93617	Reactive groups: 0

Topological Properties
Globularity: 0.0442231	Sterimol/B1: 2.503	Sterimol/B2: 2.567	Sterimol/B3: 3.6993
Sterimol/B4: 9.48253	Sterimol/L: 16.8843

Surface and Volume Properties
Accessible surface: 586.814	Positive charged surface: 400.353	Negative charged surface: 181.05	Volume: 305
Hydrophobic surface: 487.962	Hydrophilic surface: 98.852

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:

MMs01205426
COMGENEX-ZINC06773508