MMsINC Database Search


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MMsINC code: MMs02623759

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₄O₂

SMILES:

Clc1cc(NC(=O)NNC(C(NO)=C)(C)C)ccc1Cl

InChI:

InChI=1/C12H16Cl2N4O2/c1-7(17-20)12(2,3)18-16-11(19)15-8-4-5-9(13)10(14)6-8/h4-6,17-18,20H,1H2,2-3H3,(H2,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6083 kcal/mol

Physical Properties
Molecular Weight: 319.192 g/mol	logS: -3.30501	SlogP: 2.8906	Reactive groups: 1

Topological Properties
Globularity: 0.0480278	Sterimol/B1: 2.20491	Sterimol/B2: 2.97487	Sterimol/B3: 4.92101
Sterimol/B4: 5.84098	Sterimol/L: 17.2706

Surface and Volume Properties
Accessible surface: 539.564	Positive charged surface: 249.18	Negative charged surface: 290.384	Volume: 275.5
Hydrophobic surface: 341.038	Hydrophilic surface: 198.526

Pharmacophoric Properties
Hydrogen bond donors: 5	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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Ions/Tautomers related molecules: no related molecules available.