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MMsINC code: MMs02315339

Type: Tautomer
Formula: C₁₈H₁₈Cl₂N₄

SMILES:

ClCCN(CCCl)c1ccc(cc1)\C=N\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18Cl2N4/c19-9-11-24(12-10-20)15-7-5-14(6-8-15)13-21-18-22-16-3-1-2-4-17(16)23-18/h1-8,13H,9-12H2,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2906 kcal/mol

Physical Properties
Molecular Weight: 361.276 g/mol	logS: -5.78903	SlogP: 4.5975	Reactive groups: 1

Topological Properties
Globularity: 0.0183951	Sterimol/B1: 3.06911	Sterimol/B2: 3.23734	Sterimol/B3: 5.38035
Sterimol/B4: 5.71717	Sterimol/L: 19.0246

Surface and Volume Properties
Accessible surface: 638.322	Positive charged surface: 335.658	Negative charged surface: 302.663	Volume: 336.375
Hydrophobic surface: 401.013	Hydrophilic surface: 237.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs02315338
NCID-ZINC01681421