MMsINC Database Search


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MMsINC code: MMs01732958

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1ncccc1NC(=O)c1ccccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8522 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.86316	SlogP: 2.5695	Reactive groups: 0

Topological Properties
Globularity: 0.0174461	Sterimol/B1: 2.2113	Sterimol/B2: 3.35662	Sterimol/B3: 3.4522
Sterimol/B4: 5.8996	Sterimol/L: 14.1874

Surface and Volume Properties
Accessible surface: 443.455	Positive charged surface: 236.638	Negative charged surface: 206.817	Volume: 220.125
Hydrophobic surface: 346.029	Hydrophilic surface: 97.426

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.