MMsINC Database Search


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MMsINC code: MMs01243296

Type: Neutral
Formula: C₇H₇ClN₂O

SMILES:

Clc1ccccc1NC(=O)N

InChI:

InChI=1/C7H7ClN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3782 kcal/mol

Physical Properties
Molecular Weight: 170.599 g/mol	logS: -2.26847	SlogP: 1.8306	Reactive groups: 0

Topological Properties
Globularity: 0.0115359	Sterimol/B1: 2.159	Sterimol/B2: 2.51501	Sterimol/B3: 2.53434
Sterimol/B4: 6.3447	Sterimol/L: 10.7943

Surface and Volume Properties
Accessible surface: 335.424	Positive charged surface: 167.121	Negative charged surface: 168.303	Volume: 148.125
Hydrophobic surface: 218.22	Hydrophilic surface: 117.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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.