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MMsINC code: MMs01677752

Type: Neutral
Formula: C₁₈H₁₈ClN₄+

SMILES:

Clc1cc(ccc1)/C(=N/N=C(C)C)/Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C18H17ClN4/c1-12(2)22-23-17(13-6-5-7-14(19)10-13)11-18-20-15-8-3-4-9-16(15)21-18/h3-10H,11H2,1-2H3,(H,20,21)/p+1/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1172 kcal/mol

Physical Properties
Molecular Weight: 325.823 g/mol	logS: -5.12811	SlogP: 4.06297	Reactive groups: 0

Topological Properties
Globularity: 0.103527	Sterimol/B1: 2.81039	Sterimol/B2: 2.9937	Sterimol/B3: 4.32191
Sterimol/B4: 9.60252	Sterimol/L: 15.6968

Surface and Volume Properties
Accessible surface: 586.182	Positive charged surface: 336.417	Negative charged surface: 249.765	Volume: 319.375
Hydrophobic surface: 527.367	Hydrophilic surface: 58.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01677753
ENAMINE-ZINC06584618