MMsINC Database Search


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MMsINC code: MMs03698609

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₅O

SMILES:

Clc1cc(Cl)ccc1\C=N/C(=N\c1nc(O)c2c(n1)cccc2)/N

InChI:

InChI=1/C16H11Cl2N5O/c17-10-6-5-9(12(18)7-10)8-20-15(19)23-16-21-13-4-2-1-3-11(13)14(24)22-16/h1-8H,(H3,19,21,22,23,24)/b20-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5463 kcal/mol

Physical Properties
Molecular Weight: 360.204 g/mol	logS: -6.50808	SlogP: 3.7075	Reactive groups: 0

Topological Properties
Globularity: 0.254302	Sterimol/B1: 4.25625	Sterimol/B2: 4.65909	Sterimol/B3: 5.04601
Sterimol/B4: 6.03109	Sterimol/L: 12.5524

Surface and Volume Properties
Accessible surface: 528.095	Positive charged surface: 247.309	Negative charged surface: 277.88	Volume: 298.125
Hydrophobic surface: 359.732	Hydrophilic surface: 168.363

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.