MMsINC Database Search


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MMsINC code: MMs02128061

Type: Neutral
Formula: C₈H₅Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1-c1nc(on1)N

InChI:

InChI=1/C8H5Cl2N3O/c9-4-2-1-3-5(10)6(4)7-12-8(11)14-13-7/h1-3H,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8192 kcal/mol

Physical Properties
Molecular Weight: 230.054 g/mol	logS: -5.14311	SlogP: 2.6256	Reactive groups: 0

Topological Properties
Globularity: 3.19261e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09918	Sterimol/B3: 4.22574
Sterimol/B4: 5.21025	Sterimol/L: 12.1977

Surface and Volume Properties
Accessible surface: 379.225	Positive charged surface: 170.44	Negative charged surface: 208.785	Volume: 178.25
Hydrophobic surface: 261.967	Hydrophilic surface: 117.258

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.