MMsINC Database Search


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MMsINC code: MMs02279402

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1ccc(cc1)-c1nc2n(nc(N)c2nc1)C

InChI:

InChI=1/C12H10ClN5/c1-18-12-10(11(14)17-18)15-6-9(16-12)7-2-4-8(13)5-3-7/h2-6H,1H3,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8439 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -3.4128	SlogP: 2.6251	Reactive groups: 0

Topological Properties
Globularity: 0.00557375	Sterimol/B1: 1.969	Sterimol/B2: 2.24063	Sterimol/B3: 2.52095
Sterimol/B4: 6.79093	Sterimol/L: 15.219

Surface and Volume Properties
Accessible surface: 462.966	Positive charged surface: 278.601	Negative charged surface: 179.553	Volume: 229.875
Hydrophobic surface: 331.157	Hydrophilic surface: 131.809

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.