MMsINC Database Search


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MMsINC code: MMs02709595

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₆

SMILES:

Clc1cccc(Cl)c1Cc1nc(nc(n1)NC)Nc1ccc(cc1)C#N

InChI:

InChI=1/C18H14Cl2N6/c1-22-17-24-16(9-13-14(19)3-2-4-15(13)20)25-18(26-17)23-12-7-5-11(10-21)6-8-12/h2-8H,9H2,1H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.1065 kcal/mol

Physical Properties
Molecular Weight: 385.258 g/mol	logS: -6.52472	SlogP: 4.42615	Reactive groups: 0

Topological Properties
Globularity: 0.0989145	Sterimol/B1: 2.55868	Sterimol/B2: 3.79086	Sterimol/B3: 4.19385
Sterimol/B4: 8.33519	Sterimol/L: 17.0451

Surface and Volume Properties
Accessible surface: 596.812	Positive charged surface: 332.163	Negative charged surface: 264.649	Volume: 337.75
Hydrophobic surface: 443.633	Hydrophilic surface: 153.179

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.