MMsINC Database Search


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MMsINC code: MMs01901116

Type: Neutral
Formula: C₁₃H₁₀ClN₃

SMILES:

Clc1ccccc1-c1cc(nc(N)c1C#N)C

InChI:

InChI=1/C13H10ClN3/c1-8-6-10(11(7-15)13(16)17-8)9-4-2-3-5-12(9)14/h2-6H,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4306 kcal/mol

Physical Properties
Molecular Weight: 243.697 g/mol	logS: -3.98387	SlogP: 3.1643	Reactive groups: 0

Topological Properties
Globularity: 0.106075	Sterimol/B1: 2.3751	Sterimol/B2: 3.61468	Sterimol/B3: 3.90027
Sterimol/B4: 7.4749	Sterimol/L: 12.2893

Surface and Volume Properties
Accessible surface: 441.995	Positive charged surface: 233.025	Negative charged surface: 207.057	Volume: 226.25
Hydrophobic surface: 310.61	Hydrophilic surface: 131.385

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01901117
IBS-ZINC04844244