MMsINC Database Search


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MMsINC code: MMs03295340

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃

SMILES:

Clc1cc(C(=O)N\N=C(\C)/c2cc(NC(=O)C(C)=C)ccc2)c(O)cc1

InChI:

InChI=1/C19H18ClN3O3/c1-11(2)18(25)21-15-6-4-5-13(9-15)12(3)22-23-19(26)16-10-14(20)7-8-17(16)24/h4-10,24H,1H2,2-3H3,(H,21,25)(H,23,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.997 kcal/mol

Physical Properties
Molecular Weight: 371.824 g/mol	logS: -4.93192	SlogP: 3.7142	Reactive groups: 0

Topological Properties
Globularity: 0.0127878	Sterimol/B1: 2.52597	Sterimol/B2: 3.48067	Sterimol/B3: 3.59321
Sterimol/B4: 8.26612	Sterimol/L: 17.6587

Surface and Volume Properties
Accessible surface: 639.549	Positive charged surface: 320.626	Negative charged surface: 318.922	Volume: 342
Hydrophobic surface: 470.917	Hydrophilic surface: 168.632

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

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Ions/Tautomers related molecules: no related molecules available.