MMsINC Database Search


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MMsINC code: MMs03043123

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₄

SMILES:

Clc1cc(-n2nc(c3CCNc23)-c2cccnc2)ccc1Cl

InChI:

InChI=1/C16H12Cl2N4/c17-13-4-3-11(8-14(13)18)22-16-12(5-7-20-16)15(21-22)10-2-1-6-19-9-10/h1-4,6,8-9,20H,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.991 kcal/mol

Physical Properties
Molecular Weight: 331.206 g/mol	logS: -4.436	SlogP: 4.20907	Reactive groups: 0

Topological Properties
Globularity: 0.0498858	Sterimol/B1: 2.39374	Sterimol/B2: 2.99607	Sterimol/B3: 3.49926
Sterimol/B4: 8.01792	Sterimol/L: 16.3912

Surface and Volume Properties
Accessible surface: 544.302	Positive charged surface: 291.88	Negative charged surface: 252.422	Volume: 290.25
Hydrophobic surface: 478.728	Hydrophilic surface: 65.574

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

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Ions/Tautomers related molecules: no related molecules available.