MMsINC Database Search


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MMsINC code: MMs03303828

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1C(C)C)cccc2

InChI:

InChI=1/C17H16Cl2N2/c1-11(2)17-20-15-5-3-4-6-16(15)21(17)10-12-7-8-13(18)14(19)9-12/h3-9,11H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.82 kcal/mol

Physical Properties
Molecular Weight: 319.235 g/mol	logS: -5.3309	SlogP: 5.7812	Reactive groups: 0

Topological Properties
Globularity: 0.183667	Sterimol/B1: 2.28465	Sterimol/B2: 2.97823	Sterimol/B3: 4.51445
Sterimol/B4: 9.20498	Sterimol/L: 13.4607

Surface and Volume Properties
Accessible surface: 525.405	Positive charged surface: 250.894	Negative charged surface: 274.51	Volume: 297.375
Hydrophobic surface: 463.166	Hydrophilic surface: 62.239

Pharmacophoric Properties
Hydrogen bond donors: 0	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.