MMsINC Database Search


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MMsINC code: MMs02342182

Type: Neutral
Formula: C₁₅H₂₃ClN₅+

SMILES:

Clc1nc(NCCC[NH+](CC)CC)c2nc(ccc2n1)C

InChI:

InChI=1/C15H22ClN5/c1-4-21(5-2)10-6-9-17-14-13-12(19-15(16)20-14)8-7-11(3)18-13/h7-8H,4-6,9-10H2,1-3H3,(H,17,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4097 kcal/mol

Physical Properties
Molecular Weight: 308.837 g/mol	logS: -3.33191	SlogP: 1.71332	Reactive groups: 1

Topological Properties
Globularity: 0.0690528	Sterimol/B1: 2.44571	Sterimol/B2: 3.03103	Sterimol/B3: 5.3302
Sterimol/B4: 8.91236	Sterimol/L: 15.6312

Surface and Volume Properties
Accessible surface: 608.271	Positive charged surface: 406.043	Negative charged surface: 202.227	Volume: 308.375
Hydrophobic surface: 470.624	Hydrophilic surface: 137.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02342183
NCID-ZINC01716580