MMsINC Database Search


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MMsINC code: MMs00099453

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1ccc(NC(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C12H10ClN3O/c13-9-4-6-10(7-5-9)15-12(17)16-11-3-1-2-8-14-11/h1-8H,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0199 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -3.03946	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0178944	Sterimol/B1: 2.61501	Sterimol/B2: 2.70243	Sterimol/B3: 3.33981
Sterimol/B4: 4.48094	Sterimol/L: 15.6016

Surface and Volume Properties
Accessible surface: 462.624	Positive charged surface: 251.081	Negative charged surface: 211.543	Volume: 222.25
Hydrophobic surface: 384.308	Hydrophilic surface: 78.316

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.