MMsINC Database Search


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MMsINC code: MMs01808416

Type: Neutral
Formula: C₁₆H₁₀Cl₃N₅

SMILES:

Clc1cc(Cl)ccc1C1n2nnnc2NC(=C1)c1ccc(Cl)cc1

InChI:

InChI=1/C16H10Cl3N5/c17-10-3-1-9(2-4-10)14-8-15(24-16(20-14)21-22-23-24)12-6-5-11(18)7-13(12)19/h1-8,15H,(H,20,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7794 kcal/mol

Physical Properties
Molecular Weight: 378.65 g/mol	logS: -6.08655	SlogP: 4.7848	Reactive groups: 0

Topological Properties
Globularity: 0.141877	Sterimol/B1: 3.72938	Sterimol/B2: 5.24301	Sterimol/B3: 5.2604
Sterimol/B4: 5.33975	Sterimol/L: 15.6988

Surface and Volume Properties
Accessible surface: 562.552	Positive charged surface: 169.392	Negative charged surface: 359.747	Volume: 306.875
Hydrophobic surface: 480.048	Hydrophilic surface: 82.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.