MMsINC Database Search


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MMsINC code: MMs02696735

Type: Neutral
Formula: C₁₃H₁₀ClN₃

SMILES:

Clc1ccc(Nc2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C13H10ClN3/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9231 kcal/mol

Physical Properties
Molecular Weight: 243.697 g/mol	logS: -4.76093	SlogP: 3.9599	Reactive groups: 0

Topological Properties
Globularity: 0.0162077	Sterimol/B1: 2.42526	Sterimol/B2: 2.84904	Sterimol/B3: 3.88528
Sterimol/B4: 4.13464	Sterimol/L: 14.9666

Surface and Volume Properties
Accessible surface: 454.028	Positive charged surface: 232.382	Negative charged surface: 221.646	Volume: 220.875
Hydrophobic surface: 385.654	Hydrophilic surface: 68.374

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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Ions/Tautomers related molecules: no related molecules available.