MMsINC Database Search


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MMsINC code: MMs00823278

Type: Neutral
Formula: C₁₄H₁₄Cl₂N₄

SMILES:

Clc1cc(ccc1Cl)/C(=N/Nc1nc(cc(n1)C)C)/C

InChI:

InChI=1/C14H14Cl2N4/c1-8-6-9(2)18-14(17-8)20-19-10(3)11-4-5-12(15)13(16)7-11/h4-7H,1-3H3,(H,17,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8905 kcal/mol

Physical Properties
Molecular Weight: 309.2 g/mol	logS: -4.91303	SlogP: 4.23634	Reactive groups: 0

Topological Properties
Globularity: 0.00929722	Sterimol/B1: 1.969	Sterimol/B2: 2.51222	Sterimol/B3: 2.51556
Sterimol/B4: 7.40824	Sterimol/L: 16.624

Surface and Volume Properties
Accessible surface: 550.214	Positive charged surface: 278.136	Negative charged surface: 272.078	Volume: 281.375
Hydrophobic surface: 494.224	Hydrophilic surface: 55.99

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

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Ions/Tautomers related molecules: no related molecules available.