MMsINC Database Search


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MMsINC code: MMs02750667

Type: Neutral
Formula: C₁₄H₁₆Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)CCCc1c(nc(nc1N)N)C

InChI:

InChI=1/C14H16Cl2N4/c1-8-10(13(17)20-14(18)19-8)4-2-3-9-5-6-11(15)12(16)7-9/h5-7H,2-4H2,1H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.855 kcal/mol

Physical Properties
Molecular Weight: 311.216 g/mol	logS: -5.11754	SlogP: 3.43146	Reactive groups: 0

Topological Properties
Globularity: 0.116327	Sterimol/B1: 2.25621	Sterimol/B2: 2.99767	Sterimol/B3: 4.78171
Sterimol/B4: 7.06428	Sterimol/L: 15.9378

Surface and Volume Properties
Accessible surface: 538.057	Positive charged surface: 288.081	Negative charged surface: 249.976	Volume: 280.875
Hydrophobic surface: 371.182	Hydrophilic surface: 166.875

Pharmacophoric Properties
Hydrogen bond donors: 2	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.