MMsINC Database Search


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MMsINC code: MMs03388050

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₄

SMILES:

Clc1cc(-n2nc3c(c2)c(nnc3C)-c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C18H12Cl2N4/c1-11-17-16(10-24(23-17)15-4-2-3-14(20)9-15)18(22-21-11)12-5-7-13(19)8-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.729 kcal/mol

Physical Properties
Molecular Weight: 355.228 g/mol	logS: -6.2973	SlogP: 5.09772	Reactive groups: 0

Topological Properties
Globularity: 0.0220685	Sterimol/B1: 2.26811	Sterimol/B2: 2.66285	Sterimol/B3: 2.85987
Sterimol/B4: 11.0163	Sterimol/L: 15.3528

Surface and Volume Properties
Accessible surface: 583.521	Positive charged surface: 222.717	Negative charged surface: 350.499	Volume: 311.625
Hydrophobic surface: 516.673	Hydrophilic surface: 66.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.