MMsINC Database Search


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MMsINC code: MMs02546102

Type: Neutral
Formula: C₉H₉ClN₄

SMILES:

Clc1ccccc1Cn1nc(nc1)N

InChI:

InChI=1/C9H9ClN4/c10-8-4-2-1-3-7(8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3297 kcal/mol

Physical Properties
Molecular Weight: 208.652 g/mol	logS: -2.7022	SlogP: 1.8284	Reactive groups: 0

Topological Properties
Globularity: 0.15847	Sterimol/B1: 2.27692	Sterimol/B2: 3.68035	Sterimol/B3: 4.33002
Sterimol/B4: 5.33372	Sterimol/L: 11.4234

Surface and Volume Properties
Accessible surface: 400.287	Positive charged surface: 239.082	Negative charged surface: 161.205	Volume: 188
Hydrophobic surface: 277.969	Hydrophilic surface: 122.318

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.