MMsINC Database Search


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MMsINC code: MMs00010145

Type: Neutral
Formula: C₄H₃ClN₂O₂

SMILES:

ClC1=CNC(=O)NC1=O

InChI:

InChI=1/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.51678 kcal/mol

Physical Properties
Molecular Weight: 146.533 g/mol	logS: -1.24388	SlogP: 0.0149	Reactive groups: 0

Topological Properties
Globularity: 5.55968e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09711	Sterimol/B3: 2.43308
Sterimol/B4: 5.18565	Sterimol/L: 9.46375

Surface and Volume Properties
Accessible surface: 271.376	Positive charged surface: 109.402	Negative charged surface: 161.974	Volume: 108.5
Hydrophobic surface: 116.053	Hydrophilic surface: 155.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.