MMsINC Database Search


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MMsINC code: MMs02673083

Type: Neutral
Formula: C₉H₁₁ClN₂O

SMILES:

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

InChI:

InChI=1/C9H11ClN2O/c1-6-3-4-7(10)5-8(6)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.102 kcal/mol

Physical Properties
Molecular Weight: 198.653 g/mol	logS: -2.32295	SlogP: 2.39972	Reactive groups: 0

Topological Properties
Globularity: 0.0269752	Sterimol/B1: 1.969	Sterimol/B2: 2.48707	Sterimol/B3: 2.64873
Sterimol/B4: 8.03388	Sterimol/L: 12.0829

Surface and Volume Properties
Accessible surface: 399.624	Positive charged surface: 239.714	Negative charged surface: 159.91	Volume: 183.875
Hydrophobic surface: 336.181	Hydrophilic surface: 63.443

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.