MMsINC Database Search


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MMsINC code: MMs02673086

Type: Neutral
Formula: C₈H₉ClN₂O

SMILES:

Clc1cc(NC(=O)NC)ccc1

InChI:

InChI=1/C8H9ClN2O/c1-10-8(12)11-7-4-2-3-6(9)5-7/h2-5H,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9363 kcal/mol

Physical Properties
Molecular Weight: 184.626 g/mol	logS: -2.16248	SlogP: 2.0913	Reactive groups: 0

Topological Properties
Globularity: 0.0267126	Sterimol/B1: 2.5445	Sterimol/B2: 2.74155	Sterimol/B3: 3.72639
Sterimol/B4: 4.22504	Sterimol/L: 12.7771

Surface and Volume Properties
Accessible surface: 374.091	Positive charged surface: 221.196	Negative charged surface: 152.895	Volume: 166
Hydrophobic surface: 301.672	Hydrophilic surface: 72.419

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.