MMsINC Database Search


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MMsINC code: MMs00019871

Type: Neutral
Formula: C₇H₇ClN₂O

SMILES:

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

InChI:

InChI=1/C7H7ClN2O/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9775 kcal/mol

Physical Properties
Molecular Weight: 170.599 g/mol	logS: -2.09217	SlogP: 1.0211	Reactive groups: 0

Topological Properties
Globularity: 0.00101236	Sterimol/B1: 2.1067	Sterimol/B2: 2.13637	Sterimol/B3: 4.73706
Sterimol/B4: 4.89573	Sterimol/L: 9.86263

Surface and Volume Properties
Accessible surface: 332.154	Positive charged surface: 167.523	Negative charged surface: 164.631	Volume: 145.5
Hydrophobic surface: 185.533	Hydrophilic surface: 146.621

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.