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MMsINC code: MMs00260659

Type: Tautomer
Formula: C₁₀H₁₂ClN₃

SMILES:

ClCCNc1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C10H12ClN3/c1-7-2-3-8-9(6-7)14-10(13-8)12-5-4-11/h2-3,6H,4-5H2,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.2925 kcal/mol

Physical Properties
Molecular Weight: 209.68 g/mol	logS: -3.44198	SlogP: 2.52202	Reactive groups: 1

Topological Properties
Globularity: 0.01476	Sterimol/B1: 2.37824	Sterimol/B2: 2.51219	Sterimol/B3: 3.02163
Sterimol/B4: 4.77849	Sterimol/L: 15.0888

Surface and Volume Properties
Accessible surface: 430.133	Positive charged surface: 247.103	Negative charged surface: 183.03	Volume: 198.375
Hydrophobic surface: 277.913	Hydrophilic surface: 152.22

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00260658
ASINEX-ZINC02024507