MMsINC Database Search


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MMsINC code: MMs02329592

Type: Neutral
Formula: C₁₄H₂₃ClN₅+

SMILES:

Clc1ncnc2n(cnc12)C(CCC[NH+](CC)CC)C

InChI:

InChI=1/C14H22ClN5/c1-4-19(5-2)8-6-7-11(3)20-10-18-12-13(15)16-9-17-14(12)20/h9-11H,4-8H2,1-3H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8174 kcal/mol

Physical Properties
Molecular Weight: 296.826 g/mol	logS: -3.67017	SlogP: 1.8411	Reactive groups: 0

Topological Properties
Globularity: 0.0833738	Sterimol/B1: 2.92251	Sterimol/B2: 3.20141	Sterimol/B3: 4.33434
Sterimol/B4: 6.262	Sterimol/L: 16.541

Surface and Volume Properties
Accessible surface: 568.408	Positive charged surface: 390.792	Negative charged surface: 177.616	Volume: 297.375
Hydrophobic surface: 399.278	Hydrophilic surface: 169.13

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02329593
NCID-ZINC01699589