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MMsINC code: MMs01977456

Type: Neutral
Formula: C₁₅H₁₆ClN₆+

SMILES:

Clc1ccccc1N1CCN(CC1)c1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C15H15ClN6/c16-11-3-1-2-4-12(11)21-5-7-22(8-6-21)15-13-14(18-9-17-13)19-10-20-15/h1-4,9-10H,5-8H2,(H,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.603 kcal/mol

Physical Properties
Molecular Weight: 315.788 g/mol	logS: -4.2911	SlogP: 1.752	Reactive groups: 0

Topological Properties
Globularity: 0.0425323	Sterimol/B1: 2.74557	Sterimol/B2: 3.30908	Sterimol/B3: 4.11822
Sterimol/B4: 6.1272	Sterimol/L: 16.0588

Surface and Volume Properties
Accessible surface: 524.121	Positive charged surface: 380.327	Negative charged surface: 143.794	Volume: 290.375
Hydrophobic surface: 338.618	Hydrophilic surface: 185.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01977457
IFLAB-ZINC00213874