MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01714547

Type: Neutral
Formula: C₁₂H₁₄Cl₂N₄O₃

SMILES:

Clc1cc(NC(=O)NNC(=O)C(=O)NC(C)C)ccc1Cl

InChI:

InChI=1/C12H14Cl2N4O3/c1-6(2)15-10(19)11(20)17-18-12(21)16-7-3-4-8(13)9(14)5-7/h3-6H,1-2H3,(H,15,19)(H,17,20)(H2,16,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8149 kcal/mol

Physical Properties
Molecular Weight: 333.175 g/mol	logS: -4.00825	SlogP: 1.6707	Reactive groups: 0

Topological Properties
Globularity: 0.0201152	Sterimol/B1: 2.30789	Sterimol/B2: 3.79765	Sterimol/B3: 3.86534
Sterimol/B4: 5.66575	Sterimol/L: 18.6163

Surface and Volume Properties
Accessible surface: 569.683	Positive charged surface: 275.724	Negative charged surface: 293.959	Volume: 276.5
Hydrophobic surface: 353.569	Hydrophilic surface: 216.114

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.