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MMsINC code: MMs01977459

Type: Neutral
Formula: C₁₅H₁₆ClN₆+

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3[nH+]c[nH]c23)ccc1

InChI:

InChI=1/C15H15ClN6/c16-11-2-1-3-12(8-11)21-4-6-22(7-5-21)15-13-14(18-9-17-13)19-10-20-15/h1-3,8-10H,4-7H2,(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)=80.9623 kcal/mol

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

Topological Properties
Globularity: 0.0314093	Sterimol/B1: 3.05616	Sterimol/B2: 3.15892	Sterimol/B3: 3.74814
Sterimol/B4: 6.29571	Sterimol/L: 16.0497

Surface and Volume Properties
Accessible surface: 533.156	Positive charged surface: 375.325	Negative charged surface: 157.831	Volume: 289.25
Hydrophobic surface: 351.877	Hydrophilic surface: 181.279

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

MMs01977460
IFLAB-ZINC00213880