MMsINC Database Search


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MMsINC code: MMs03377667

Type: Ionized
Formula: C₁₅H₁₂Cl₂N₅-

SMILES:

Clc1ccccc1CN(Cc1ccccc1Cl)c1nnn[n-]1

InChI:

InChI=1/C15H12Cl2N5/c16-13-7-3-1-5-11(13)9-22(15-18-20-21-19-15)10-12-6-2-4-8-14(12)17/h1-8H,9-10H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7961 kcal/mol

Physical Properties
Molecular Weight: 333.202 g/mol	logS: -4.89338	SlogP: 3.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0959627	Sterimol/B1: 2.67787	Sterimol/B2: 4.59741	Sterimol/B3: 5.03152
Sterimol/B4: 6.45345	Sterimol/L: 13.7215

Surface and Volume Properties
Accessible surface: 517.21	Positive charged surface: 194.89	Negative charged surface: 322.32	Volume: 294.25
Hydrophobic surface: 405.223	Hydrophilic surface: 111.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
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:

MMs03377666
PUBCHEM-ZINC05764193