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MMsINC code: MMs01709668

Type: Ionized
Formula: C₁₈H₁₈Cl₂N₅O+

SMILES:

Clc1cc(NC(=O)C[NH+](Cc2ccc(Cl)cc2)C)c(-n2ncnc2)cc1

InChI:

InChI=1/C18H17Cl2N5O/c1-24(9-13-2-4-14(19)5-3-13)10-18(26)23-16-8-15(20)6-7-17(16)25-12-21-11-22-25/h2-8,11-12H,9-10H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0473 kcal/mol

Physical Properties
Molecular Weight: 391.282 g/mol	logS: -5.01332	SlogP: 2.4939	Reactive groups: 0

Topological Properties
Globularity: 0.0351498	Sterimol/B1: 2.06995	Sterimol/B2: 4.8987	Sterimol/B3: 4.9989
Sterimol/B4: 7.36217	Sterimol/L: 18.4046

Surface and Volume Properties
Accessible surface: 645.728	Positive charged surface: 350.508	Negative charged surface: 295.22	Volume: 352.5
Hydrophobic surface: 530.162	Hydrophilic surface: 115.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01709667
ENAMINE-ZINC06881393