MMsINC Database Search


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MMsINC code: MMs02659085

Type: Neutral
Formula: C₁₅H₁₀ClN₅

SMILES:

Clc1cc2c([nH]cc2-c2nnnn2-c2ccccc2)cc1

InChI:

InChI=1/C15H10ClN5/c16-10-6-7-14-12(8-10)13(9-17-14)15-18-19-20-21(15)11-4-2-1-3-5-11/h1-9,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6999 kcal/mol

Physical Properties
Molecular Weight: 295.733 g/mol	logS: -4.76318	SlogP: 3.464	Reactive groups: 0

Topological Properties
Globularity: 0.0936639	Sterimol/B1: 2.38539	Sterimol/B2: 3.05557	Sterimol/B3: 4.25337
Sterimol/B4: 7.11451	Sterimol/L: 14.2656

Surface and Volume Properties
Accessible surface: 488.625	Positive charged surface: 193.918	Negative charged surface: 257.273	Volume: 258.875
Hydrophobic surface: 410.912	Hydrophilic surface: 77.713

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.