MMsINC Database Search


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MMsINC code: MMs01024610

Type: Neutral
Formula: C₁₇H₁₅ClN₄O

SMILES:

Clc1ccc(Nc2ncnc(Nc3ccc(OC)cc3)c2)cc1

InChI:

InChI=1/C17H15ClN4O/c1-23-15-8-6-14(7-9-15)22-17-10-16(19-11-20-17)21-13-4-2-12(18)3-5-13/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)=75.7805 kcal/mol

Physical Properties
Molecular Weight: 326.787 g/mol	logS: -4.93557	SlogP: 4.6258	Reactive groups: 0

Topological Properties
Globularity: 0.0206142	Sterimol/B1: 2.55257	Sterimol/B2: 2.55638	Sterimol/B3: 3.142
Sterimol/B4: 6.14549	Sterimol/L: 19.2222

Surface and Volume Properties
Accessible surface: 585.369	Positive charged surface: 353.037	Negative charged surface: 232.332	Volume: 301
Hydrophobic surface: 488.412	Hydrophilic surface: 96.957

Pharmacophoric Properties
Hydrogen bond donors: 2	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.