MMsINC Database Search


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MMsINC code: MMs02107824

Type: Tautomer
Formula: C₁₉H₁₃Cl₂N₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1-c1ccc(Cl)nc1)cccc2

InChI:

InChI=1/C19H13Cl2N3/c20-15-8-5-13(6-9-15)12-24-17-4-2-1-3-16(17)23-19(24)14-7-10-18(21)22-11-14/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5482 kcal/mol

Physical Properties
Molecular Weight: 354.24 g/mol	logS: -6.67385	SlogP: 5.7198	Reactive groups: 0

Topological Properties
Globularity: 0.15178	Sterimol/B1: 3.38371	Sterimol/B2: 3.4655	Sterimol/B3: 4.2579
Sterimol/B4: 8.0779	Sterimol/L: 14.79

Surface and Volume Properties
Accessible surface: 563.494	Positive charged surface: 235.977	Negative charged surface: 327.516	Volume: 318.75
Hydrophobic surface: 513.367	Hydrophilic surface: 50.127

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02107823
KEYORGANICS-ZINC01403041