MMsINC Database Search


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MMsINC code: MMs02262049

Type: Neutral
Formula: C₁₅H₂₀ClN₆+

SMILES:

Clc1nc(nc(N)c1N1CC[NH+](CC1)Cc1ccccc1)N

InChI:

InChI=1/C15H19ClN6/c16-13-12(14(17)20-15(18)19-13)22-8-6-21(7-9-22)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H4,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1797 kcal/mol

Physical Properties
Molecular Weight: 319.82 g/mol	logS: -3.4057	SlogP: 0.4659	Reactive groups: 0

Topological Properties
Globularity: 0.0925914	Sterimol/B1: 3.52951	Sterimol/B2: 3.60373	Sterimol/B3: 4.35904
Sterimol/B4: 5.03016	Sterimol/L: 17.0006

Surface and Volume Properties
Accessible surface: 556.222	Positive charged surface: 373.772	Negative charged surface: 182.45	Volume: 304.25
Hydrophobic surface: 357.529	Hydrophilic surface: 198.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs02262050
NCID-ZINC01611387