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MMsINC code: MMs02395695

Type: Ionized
Formula: C₁₆H₁₉Cl₂N₆O+

SMILES:

ClCC[NH+](Cc1cc(Nc2ncnc3[nH]cnc23)ccc1O)CCCl

InChI:

InChI=1/C16H18Cl2N6O/c17-3-5-24(6-4-18)8-11-7-12(1-2-13(11)25)23-16-14-15(20-9-19-14)21-10-22-16/h1-2,7,9-10,25H,3-6,8H2,(H2,19,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5347 kcal/mol

Physical Properties
Molecular Weight: 382.275 g/mol	logS: -4.41919	SlogP: 1.931	Reactive groups: 1

Topological Properties
Globularity: 0.0804333	Sterimol/B1: 3.10821	Sterimol/B2: 4.32363	Sterimol/B3: 6.3276
Sterimol/B4: 6.42525	Sterimol/L: 18.2226

Surface and Volume Properties
Accessible surface: 629.175	Positive charged surface: 399.716	Negative charged surface: 229.459	Volume: 339.25
Hydrophobic surface: 323.572	Hydrophilic surface: 305.603

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs02395694
NCID-ZINC04707813