MMsINC Database Search


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MMsINC code: MMs02358187

Type: Neutral
Formula: C₁₀H₈ClN₃O₂

SMILES:

Clc1cc(NC(=O)N\C=C\N=C=O)ccc1

InChI:

InChI=1/C10H8ClN3O2/c11-8-2-1-3-9(6-8)14-10(16)13-5-4-12-7-15/h1-6H,(H2,13,14,16)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.371 kcal/mol

Physical Properties
Molecular Weight: 237.646 g/mol	logS: -2.10259	SlogP: 2.2685	Reactive groups: 1

Topological Properties
Globularity: 0.0104622	Sterimol/B1: 2.21638	Sterimol/B2: 2.53506	Sterimol/B3: 2.90928
Sterimol/B4: 5.36504	Sterimol/L: 16.6888

Surface and Volume Properties
Accessible surface: 449.069	Positive charged surface: 223.666	Negative charged surface: 225.403	Volume: 205.25
Hydrophobic surface: 278.81	Hydrophilic surface: 170.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.