MMsINC Database Search


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MMsINC code: MMs02683124

Type: Neutral
Formula: C₁₇H₁₂ClN₃O

SMILES:

Clc1ccc(cc1)C(=O)N\N=C\c1c2ncccc2ccc1

InChI:

InChI=1/C17H12ClN3O/c18-15-8-6-13(7-9-15)17(22)21-20-11-14-4-1-3-12-5-2-10-19-16(12)14/h1-11H,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.325 kcal/mol

Physical Properties
Molecular Weight: 309.756 g/mol	logS: -4.86098	SlogP: 3.6521	Reactive groups: 0

Topological Properties
Globularity: 2.70866e-07	Sterimol/B1: 2.09741	Sterimol/B2: 2.10346	Sterimol/B3: 2.66785
Sterimol/B4: 7.23357	Sterimol/L: 17.7795

Surface and Volume Properties
Accessible surface: 543.954	Positive charged surface: 283.147	Negative charged surface: 255.272	Volume: 286.75
Hydrophobic surface: 465.805	Hydrophilic surface: 78.149

Pharmacophoric Properties
Hydrogen bond donors: 1	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.