MMsINC Database Search


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MMsINC code: MMs01972449

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1ccccc1N1C(N=C(N=C1N)N)c1ccccc1

InChI:

InChI=1/C15H14ClN5/c16-11-8-4-5-9-12(11)21-13(10-6-2-1-3-7-10)19-14(17)20-15(21)18/h1-9,13H,(H4,17,18,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.89745 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.48401	SlogP: 2.5837	Reactive groups: 0

Topological Properties
Globularity: 0.230792	Sterimol/B1: 2.71341	Sterimol/B2: 3.76765	Sterimol/B3: 4.12804
Sterimol/B4: 8.26134	Sterimol/L: 12.263

Surface and Volume Properties
Accessible surface: 501.583	Positive charged surface: 278.867	Negative charged surface: 222.715	Volume: 275.5
Hydrophobic surface: 355.814	Hydrophilic surface: 145.769

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.