MMsINC Database Search


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MMsINC code: MMs03331159

Type: Neutral
Formula: C₁₆H₁₁ClN₆

SMILES:

Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1

InChI:

InChI=1/C16H11ClN6/c17-14-9-5-4-8-12(14)15-13(10-18-19-15)16-20-21-22-23(16)11-6-2-1-3-7-11/h1-10H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5212 kcal/mol

Physical Properties
Molecular Weight: 322.759 g/mol	logS: -5.3045	SlogP: 3.3728	Reactive groups: 0

Topological Properties
Globularity: 0.130536	Sterimol/B1: 3.05358	Sterimol/B2: 4.4281	Sterimol/B3: 4.50188
Sterimol/B4: 4.98068	Sterimol/L: 14.5732

Surface and Volume Properties
Accessible surface: 506.194	Positive charged surface: 235.038	Negative charged surface: 239.184	Volume: 286.125
Hydrophobic surface: 411.398	Hydrophilic surface: 94.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.