MMsINC Database Search


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MMsINC code: MMs01274935

Type: Neutral
Formula: C₁₄H₁₂ClN₅

SMILES:

Clc1nnc(Nc2n(nc(c2)C)-c2ccccc2)cc1

InChI:

InChI=1/C14H12ClN5/c1-10-9-14(16-13-8-7-12(15)17-18-13)20(19-10)11-5-3-2-4-6-11/h2-9H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.801 kcal/mol

Physical Properties
Molecular Weight: 285.738 g/mol	logS: -3.87525	SlogP: 3.36772	Reactive groups: 0

Topological Properties
Globularity: 0.0265225	Sterimol/B1: 2.05346	Sterimol/B2: 2.53008	Sterimol/B3: 2.8702
Sterimol/B4: 8.96998	Sterimol/L: 15.4642

Surface and Volume Properties
Accessible surface: 507.607	Positive charged surface: 229.114	Negative charged surface: 278.493	Volume: 258.75
Hydrophobic surface: 446.219	Hydrophilic surface: 61.388

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.