MMsINC Database Search


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MMsINC code: MMs02340165

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1nc(N)c2ncn(c2n1)Cc1ccccc1

InChI:

InChI=1/C12H10ClN5/c13-12-16-10(14)9-11(17-12)18(7-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3283 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -4.50202	SlogP: 2.3766	Reactive groups: 1

Topological Properties
Globularity: 0.131545	Sterimol/B1: 2.17601	Sterimol/B2: 4.99513	Sterimol/B3: 5.04558
Sterimol/B4: 5.21404	Sterimol/L: 12.6713

Surface and Volume Properties
Accessible surface: 458.15	Positive charged surface: 255.778	Negative charged surface: 202.372	Volume: 229.25
Hydrophobic surface: 322.226	Hydrophilic surface: 135.924

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.