MMsINC Database Search


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MMsINC code: MMs02304535

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(Nc2ncnc3n(cnc23)Cc2ccccc2)cc1

InChI:

InChI=1/C18H14ClN5/c19-14-6-8-15(9-7-14)23-17-16-18(21-11-20-17)24(12-22-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6612 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.79972	SlogP: 4.538	Reactive groups: 0

Topological Properties
Globularity: 0.0842536	Sterimol/B1: 2.34999	Sterimol/B2: 3.43295	Sterimol/B3: 5.33751
Sterimol/B4: 5.59514	Sterimol/L: 17.5895

Surface and Volume Properties
Accessible surface: 574.138	Positive charged surface: 339.551	Negative charged surface: 234.587	Volume: 309.625
Hydrophobic surface: 476.792	Hydrophilic surface: 97.346

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.