MMsINC Database Search


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MMsINC code: MMs02737792

Type: Ionized
Formula: C₁₆H₁₅Cl₂N₄+

SMILES:

Clc1cc(Cl)ccc1-c1c2c(nc(N)c1C#N)CC[NH+](C2)C

InChI:

InChI=1/C16H14Cl2N4/c1-22-5-4-14-12(8-22)15(11(7-19)16(20)21-14)10-3-2-9(17)6-13(10)18/h2-3,6H,4-5,8H2,1H3,(H2,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0141 kcal/mol

Physical Properties
Molecular Weight: 334.23 g/mol	logS: -4.58862	SlogP: 2.34645	Reactive groups: 0

Topological Properties
Globularity: 0.137628	Sterimol/B1: 2.13143	Sterimol/B2: 3.80538	Sterimol/B3: 4.71232
Sterimol/B4: 9.33694	Sterimol/L: 13.1811

Surface and Volume Properties
Accessible surface: 541.039	Positive charged surface: 313.679	Negative charged surface: 227.076	Volume: 299
Hydrophobic surface: 364.096	Hydrophilic surface: 176.943

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02737791
PUBCHEM-ZINC00756969