MMsINC Database Search


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MMsINC code: MMs02143074

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1cc(NC(=O)N)c(cc1)C

InChI:

InChI=1/C8H9ClN2O/c1-5-2-3-6(9)4-7(5)11-8(10)12/h2-4H,1H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.9891 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -2.42894	SlogP: 2.13902	Reactive groups: 0

Topological Properties
Globularity: 0.0262875	Sterimol/B1: 2.02051	Sterimol/B2: 2.37831	Sterimol/B3: 2.49515
Sterimol/B4: 7.87338	Sterimol/L: 10.7888

Surface and Volume Properties
Accessible surface: 364.52	Positive charged surface: 188.944	Negative charged surface: 175.576	Volume: 164.375
Hydrophobic surface: 247.897	Hydrophilic surface: 116.623

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.