MMsINC Database Search


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MMsINC code: MMs02244304

Type: Neutral
Formula: C₁₅H₂₀ClN₆+

SMILES:

Clc1ccc(cc1NC=[N+](C)C)-c1c(nc(nc1N)N)CC

InChI:

InChI=1/C15H19ClN6/c1-4-11-13(14(17)21-15(18)20-11)9-5-6-10(16)12(7-9)19-8-22(2)3/h5-8H,4H2,1-3H3,(H4,17,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4816 kcal/mol

Physical Properties
Molecular Weight: 319.82 g/mol	logS: -4.38109	SlogP: 2.23607	Reactive groups: 0

Topological Properties
Globularity: 0.163744	Sterimol/B1: 2.10868	Sterimol/B2: 4.51959	Sterimol/B3: 5.77255
Sterimol/B4: 6.70634	Sterimol/L: 14.7024

Surface and Volume Properties
Accessible surface: 568.707	Positive charged surface: 414.669	Negative charged surface: 153.232	Volume: 304.5
Hydrophobic surface: 314.358	Hydrophilic surface: 254.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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: no related molecules available.