MMsINC Database Search


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MMsINC code: MMs03291045

Type: Neutral
Formula: C₁₀H₁₃Cl₃N₄O

SMILES:

ClC(Cl)(Cl)C(Nc1ncccc1)NC(=O)N(C)C

InChI:

InChI=1/C10H13Cl3N4O/c1-17(2)9(18)16-8(10(11,12)13)15-7-5-3-4-6-14-7/h3-6,8H,1-2H3,(H,14,15)(H,16,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3981 kcal/mol

Physical Properties
Molecular Weight: 311.6 g/mol	logS: -2.43075	SlogP: 2.8809	Reactive groups: 0

Topological Properties
Globularity: 0.146378	Sterimol/B1: 2.09587	Sterimol/B2: 3.71321	Sterimol/B3: 3.84731
Sterimol/B4: 8.01577	Sterimol/L: 12.2692

Surface and Volume Properties
Accessible surface: 496.245	Positive charged surface: 267.835	Negative charged surface: 228.411	Volume: 256.75
Hydrophobic surface: 287.309	Hydrophilic surface: 208.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.