MMsINC Database Search


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MMsINC code: MMs02082190

Type: Neutral
Formula: C₁₂H₁₁ClN₆

SMILES:

Clc1cc(Nc2ncnc3n(nnc23)CC)ccc1

InChI:

InChI=1/C12H11ClN6/c1-2-19-12-10(17-18-19)11(14-7-15-12)16-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2237 kcal/mol

Physical Properties
Molecular Weight: 274.715 g/mol	logS: -3.71111	SlogP: 2.9046	Reactive groups: 0

Topological Properties
Globularity: 0.0364556	Sterimol/B1: 2.34131	Sterimol/B2: 3.72344	Sterimol/B3: 3.79226
Sterimol/B4: 4.52898	Sterimol/L: 15.9291

Surface and Volume Properties
Accessible surface: 488.292	Positive charged surface: 273.572	Negative charged surface: 214.719	Volume: 242.125
Hydrophobic surface: 343.266	Hydrophilic surface: 145.026

Pharmacophoric Properties
Hydrogen bond donors: 1	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.