MMsINC Database Search


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MMsINC code: MMs02819195

Type: Neutral
Formula: C₁₂H₉ClN₆

SMILES:

Clc1ccc(cc1)-c1nc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C12H9ClN6/c13-7-3-1-6(2-4-7)8-5-16-11-9(17-8)10(14)18-12(15)19-11/h1-5H,(H4,14,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.306 kcal/mol

Physical Properties
Molecular Weight: 272.699 g/mol	logS: -4.30823	SlogP: 1.9046	Reactive groups: 0

Topological Properties
Globularity: 0.000364593	Sterimol/B1: 2.10378	Sterimol/B2: 2.24109	Sterimol/B3: 2.88219
Sterimol/B4: 5.82725	Sterimol/L: 16.0334

Surface and Volume Properties
Accessible surface: 455.459	Positive charged surface: 254.295	Negative charged surface: 195.628	Volume: 235.625
Hydrophobic surface: 234.643	Hydrophilic surface: 220.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.