MMsINC Database Search


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MMsINC code: MMs03338526

Type: Neutral
Formula: C₂₂H₁₆ClN₃

SMILES:

Clc1cc2nccc(N\N=C\c3ccc(cc3)-c3ccccc3)c2cc1

InChI:

InChI=1/C22H16ClN3/c23-19-10-11-20-21(12-13-24-22(20)14-19)26-25-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-15H,(H,24,26)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.056 kcal/mol

Physical Properties
Molecular Weight: 357.844 g/mol	logS: -6.75612	SlogP: 6.0012	Reactive groups: 0

Topological Properties
Globularity: 1.10708e-06	Sterimol/B1: 2.1031	Sterimol/B2: 2.10659	Sterimol/B3: 4.53529
Sterimol/B4: 5.14533	Sterimol/L: 21.8576

Surface and Volume Properties
Accessible surface: 632.518	Positive charged surface: 301.92	Negative charged surface: 313.992	Volume: 344.875
Hydrophobic surface: 577.311	Hydrophilic surface: 55.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.