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MMsINC code: MMs01531450

Type: Neutral
Formula: C₁₈H₁₆ClN₈+

SMILES:

Clc1n(nc(C)c1\C=N\Nc1nnc(-n2cc[nH+]c2)cc1)-c1ccccc1

InChI:

InChI=1/C18H15ClN8/c1-13-15(18(19)27(25-13)14-5-3-2-4-6-14)11-21-22-16-7-8-17(24-23-16)26-10-9-20-12-26/h2-12H,1H3,(H,22,23)/p+1/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.999 kcal/mol

Physical Properties
Molecular Weight: 379.835 g/mol	logS: -4.17466	SlogP: 2.67492	Reactive groups: 0

Topological Properties
Globularity: 0.00372137	Sterimol/B1: 1.9801	Sterimol/B2: 2.39363	Sterimol/B3: 2.57852
Sterimol/B4: 9.41865	Sterimol/L: 20.4227

Surface and Volume Properties
Accessible surface: 648.997	Positive charged surface: 401.774	Negative charged surface: 247.223	Volume: 346.375
Hydrophobic surface: 445.807	Hydrophilic surface: 203.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01531451
ENAMINE-ZINC04135526