MMsINC Database Search


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MMsINC code: MMs00355032

Type: Tautomer
Formula: C₁₈H₁₈Cl₂N₄O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)NN\C(=C\C(=O)Nc1nccc(c1)C)\C

InChI:

InChI=1/C18H18Cl2N4O3/c1-11-5-6-21-16(7-11)22-17(25)8-12(2)23-24-18(26)10-27-15-4-3-13(19)9-14(15)20/h3-9,23H,10H2,1-2H3,(H,24,26)(H,21,22,25)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.552 kcal/mol

Physical Properties
Molecular Weight: 409.273 g/mol	logS: -4.8759	SlogP: 3.23892	Reactive groups: 0

Topological Properties
Globularity: 0.00480296	Sterimol/B1: 2.49505	Sterimol/B2: 2.5434	Sterimol/B3: 2.7331
Sterimol/B4: 8.96843	Sterimol/L: 21.0319

Surface and Volume Properties
Accessible surface: 691.739	Positive charged surface: 358.54	Negative charged surface: 333.199	Volume: 359.375
Hydrophobic surface: 570.215	Hydrophilic surface: 121.524

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00355031
ASINEX-ZINC04599447