MMsINC Database Search


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MMsINC code: MMs03300542

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂

SMILES:

Clc1ccc(cc1)-c1nc(nc(C)c1C)-c1ccc(Cl)cc1

InChI:

InChI=1/C18H14Cl2N2/c1-11-12(2)21-18(14-5-9-16(20)10-6-14)22-17(11)13-3-7-15(19)8-4-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6042 kcal/mol

Physical Properties
Molecular Weight: 329.23 g/mol	logS: -7.31102	SlogP: 5.73424	Reactive groups: 0

Topological Properties
Globularity: 0.0345867	Sterimol/B1: 2.69538	Sterimol/B2: 3.09062	Sterimol/B3: 3.56194
Sterimol/B4: 7.53887	Sterimol/L: 16.6709

Surface and Volume Properties
Accessible surface: 561.555	Positive charged surface: 244.342	Negative charged surface: 309.324	Volume: 303.5
Hydrophobic surface: 541.188	Hydrophilic surface: 20.367

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.