MMsINC Database Search


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MMsINC code: MMs01085210

Type: Neutral
Formula: C₉H₈ClN₃O

SMILES:

Clc1ccc(N2N=C(N)CC2=O)cc1

InChI:

InChI=1/C9H8ClN3O/c10-6-1-3-7(4-2-6)13-9(14)5-8(11)12-13/h1-4H,5H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8717 kcal/mol

Physical Properties
Molecular Weight: 209.636 g/mol	logS: -2.73128	SlogP: 1.3489	Reactive groups: 0

Topological Properties
Globularity: 0.00902467	Sterimol/B1: 2.38029	Sterimol/B2: 2.38281	Sterimol/B3: 2.63373
Sterimol/B4: 5.4796	Sterimol/L: 13.363

Surface and Volume Properties
Accessible surface: 391.409	Positive charged surface: 201.48	Negative charged surface: 189.929	Volume: 179.375
Hydrophobic surface: 260.519	Hydrophilic surface: 130.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.