MMsINC Database Search


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MMsINC code: MMs02857434

Type: Neutral
Formula: C₁₀H₉ClN₄

SMILES:

Clc1nc(-c2ccccc2)c(N)c(n1)N

InChI:

InChI=1/C10H9ClN4/c11-10-14-8(7(12)9(13)15-10)6-4-2-1-3-5-6/h1-5H,12H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5507 kcal/mol

Physical Properties
Molecular Weight: 220.663 g/mol	logS: -3.77197	SlogP: 1.9614	Reactive groups: 1

Topological Properties
Globularity: 0.048923	Sterimol/B1: 2.66961	Sterimol/B2: 2.91574	Sterimol/B3: 3.47546
Sterimol/B4: 6.00186	Sterimol/L: 12.2215

Surface and Volume Properties
Accessible surface: 411.808	Positive charged surface: 211.981	Negative charged surface: 196.266	Volume: 194.125
Hydrophobic surface: 266.18	Hydrophilic surface: 145.628

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