MMsINC Database Search


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MMsINC code: MMs02696887

Type: Neutral
Formula: C₁₆H₁₅Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1Nc1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C16H15Cl2N3/c1-10(2)21-15-6-4-3-5-14(15)20-16(21)19-13-8-7-11(17)9-12(13)18/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3414 kcal/mol

Physical Properties
Molecular Weight: 320.223 g/mol	logS: -6.04365	SlogP: 5.7631	Reactive groups: 0

Topological Properties
Globularity: 0.0598058	Sterimol/B1: 2.36303	Sterimol/B2: 2.67086	Sterimol/B3: 4.87961
Sterimol/B4: 7.91247	Sterimol/L: 15.1184

Surface and Volume Properties
Accessible surface: 524.636	Positive charged surface: 240.578	Negative charged surface: 284.058	Volume: 291.125
Hydrophobic surface: 468.924	Hydrophilic surface: 55.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.