MMsINC Database Search


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MMsINC code: MMs01024401

Type: Neutral
Formula: C₁₇H₁₅ClN₄

SMILES:

Clc1cc(Nc2ncnc(Nc3ccccc3)c2)ccc1C

InChI:

InChI=1/C17H15ClN4/c1-12-7-8-14(9-15(12)18)22-17-10-16(19-11-20-17)21-13-5-3-2-4-6-13/h2-11H,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6179 kcal/mol

Physical Properties
Molecular Weight: 310.788 g/mol	logS: -5.04566	SlogP: 4.92562	Reactive groups: 0

Topological Properties
Globularity: 0.0214754	Sterimol/B1: 2.80648	Sterimol/B2: 3.49429	Sterimol/B3: 3.54316
Sterimol/B4: 5.07837	Sterimol/L: 17.7263

Surface and Volume Properties
Accessible surface: 562.089	Positive charged surface: 322.741	Negative charged surface: 239.348	Volume: 294
Hydrophobic surface: 475.875	Hydrophilic surface: 86.214

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.