MMsINC Database Search


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MMsINC code: MMs02840938

Type: Neutral
Formula: C₇H₄Cl₂N₂O

SMILES:

Clc1cc2nc(oc2cc1Cl)N

InChI:

InChI=1/C7H4Cl2N2O/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.94905 kcal/mol

Physical Properties
Molecular Weight: 203.028 g/mol	logS: -3.80609	SlogP: 2.7168	Reactive groups: 0

Topological Properties
Globularity: 1.55243e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09813	Sterimol/B3: 2.565
Sterimol/B4: 5.34916	Sterimol/L: 11.3355

Surface and Volume Properties
Accessible surface: 347.498	Positive charged surface: 148.1	Negative charged surface: 199.398	Volume: 153.5
Hydrophobic surface: 220.156	Hydrophilic surface: 127.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.