MMsINC Database Search


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MMsINC code: MMs02688451

Type: Neutral
Formula: C₁₂H₁₀ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2cccnc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4966 kcal/mol

Physical Properties
Molecular Weight: 247.685 g/mol	logS: -2.7282	SlogP: 3.379	Reactive groups: 0

Topological Properties
Globularity: 0.0372165	Sterimol/B1: 2.26324	Sterimol/B2: 3.17491	Sterimol/B3: 3.80635
Sterimol/B4: 5.51299	Sterimol/L: 14.4152

Surface and Volume Properties
Accessible surface: 453.514	Positive charged surface: 260.575	Negative charged surface: 192.939	Volume: 222
Hydrophobic surface: 378.607	Hydrophilic surface: 74.907

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.