MMsINC Database Search


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MMsINC code: MMs00093898

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₅

SMILES:

Clc1ccc(cc1)C1n2nnnc2NC(=C1)c1ccc(Cl)cc1

InChI:

InChI=1/C16H11Cl2N5/c17-12-5-1-10(2-6-12)14-9-15(11-3-7-13(18)8-4-11)23-16(19-14)20-21-22-23/h1-9,15H,(H,19,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6153 kcal/mol

Physical Properties
Molecular Weight: 344.205 g/mol	logS: -5.35226	SlogP: 4.1314	Reactive groups: 0

Topological Properties
Globularity: 0.133039	Sterimol/B1: 2.68993	Sterimol/B2: 3.82158	Sterimol/B3: 5.30418
Sterimol/B4: 6.69456	Sterimol/L: 15.7158

Surface and Volume Properties
Accessible surface: 545.382	Positive charged surface: 190.505	Negative charged surface: 321.227	Volume: 291
Hydrophobic surface: 462.367	Hydrophilic surface: 83.015

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.