MMsINC Database Search


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MMsINC code: MMs02413209

Type: Neutral
Formula: C₁₂H₁₂Cl₂N₆O

SMILES:

Clc1nc(nc(NCCO)c1N=Nc1ccc(Cl)cc1)N

InChI:

InChI=1/C12H12Cl2N6O/c13-7-1-3-8(4-2-7)19-20-9-10(14)17-12(15)18-11(9)16-5-6-21/h1-4,21H,5-6H2,(H3,15,16,17,18)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5765 kcal/mol

Physical Properties
Molecular Weight: 327.175 g/mol	logS: -4.18818	SlogP: 3.1852	Reactive groups: 0

Topological Properties
Globularity: 0.0128351	Sterimol/B1: 2.56266	Sterimol/B2: 2.75795	Sterimol/B3: 4.23343
Sterimol/B4: 7.19024	Sterimol/L: 15.2789

Surface and Volume Properties
Accessible surface: 543.697	Positive charged surface: 305.011	Negative charged surface: 238.685	Volume: 272.375
Hydrophobic surface: 365.964	Hydrophilic surface: 177.733

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.