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MMsINC code: MMs03500796

Type: Ionized
Formula: C₁₆H₁₅Cl₂N₄+

SMILES:

Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH2+]Cc1ncccc1

InChI:

InChI=1/C16H14Cl2N4/c17-12-4-5-14(15(18)7-12)16-11(9-21-22-16)8-19-10-13-3-1-2-6-20-13/h1-7,9,19H,8,10H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5991 kcal/mol

Physical Properties
Molecular Weight: 334.23 g/mol	logS: -4.06347	SlogP: 3.5749	Reactive groups: 0

Topological Properties
Globularity: 0.130714	Sterimol/B1: 3.38878	Sterimol/B2: 4.0867	Sterimol/B3: 4.98604
Sterimol/B4: 7.40477	Sterimol/L: 13.7839

Surface and Volume Properties
Accessible surface: 524.939	Positive charged surface: 301.04	Negative charged surface: 223.898	Volume: 302.625
Hydrophobic surface: 444.182	Hydrophilic surface: 80.757

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs03500795
PUBCHEM-ZINC06025823