MMsINC Database Search


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MMsINC code: MMs03266983

Type: Neutral
Formula: C₅H₅ClN₂O

SMILES:

Clc1ccc([n+]([O-])c1)N

InChI:

InChI=1/C5H5ClN2O/c6-4-1-2-5(7)8(9)3-4/h1-3H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1796 kcal/mol

Physical Properties
Molecular Weight: 144.561 g/mol	logS: -1.22646	SlogP: 0.5556	Reactive groups: 0

Topological Properties
Globularity: 3.13631e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09834	Sterimol/B3: 2.49733
Sterimol/B4: 5.29508	Sterimol/L: 9.83366

Surface and Volume Properties
Accessible surface: 291.746	Positive charged surface: 119.046	Negative charged surface: 172.7	Volume: 120
Hydrophobic surface: 197.914	Hydrophilic surface: 93.832

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