MMsINC Database Search


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MMsINC code: MMs02099392

Type: Neutral
Formula: C₁₅H₁₀Cl₂N₄

SMILES:

Clc1ccc(cc1)-c1nc(nc(n1)N)-c1ccc(Cl)cc1

InChI:

InChI=1/C15H10Cl2N4/c16-11-5-1-9(2-6-11)13-19-14(21-15(18)20-13)10-3-7-12(17)8-4-10/h1-8H,(H2,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.1548 kcal/mol

Physical Properties
Molecular Weight: 317.179 g/mol	logS: -7.61272	SlogP: 4.0946	Reactive groups: 0

Topological Properties
Globularity: 5.33528e-07	Sterimol/B1: 2.10009	Sterimol/B2: 2.1008	Sterimol/B3: 5.33944
Sterimol/B4: 5.36486	Sterimol/L: 16.7632

Surface and Volume Properties
Accessible surface: 529.308	Positive charged surface: 221.643	Negative charged surface: 296.594	Volume: 274.625
Hydrophobic surface: 416.733	Hydrophilic surface: 112.575

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.