MMsINC Database Search


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MMsINC code: MMs03739464

Type: Neutral
Formula: C₁₅H₁₃Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1c(CC)c(nc(N)c1C#N)C

InChI:

InChI=1/C15H13Cl2N3/c1-3-10-8(2)20-15(19)11(7-18)14(10)9-4-5-12(16)13(17)6-9/h4-6H,3H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.263 kcal/mol

Physical Properties
Molecular Weight: 306.196 g/mol	logS: -5.39385	SlogP: 4.38007	Reactive groups: 0

Topological Properties
Globularity: 0.159449	Sterimol/B1: 2.18301	Sterimol/B2: 2.48836	Sterimol/B3: 5.80771
Sterimol/B4: 8.379	Sterimol/L: 13.5301

Surface and Volume Properties
Accessible surface: 507.296	Positive charged surface: 242.419	Negative charged surface: 263.495	Volume: 274.875
Hydrophobic surface: 349.116	Hydrophilic surface: 158.18

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: no related molecules available.