MMsINC Database Search


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MMsINC code: MMs03698610

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)=42.8474 kcal/mol

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

Topological Properties
Globularity: 0.0851561	Sterimol/B1: 3.56733	Sterimol/B2: 3.96187	Sterimol/B3: 4.30741
Sterimol/B4: 8.44364	Sterimol/L: 14.9687

Surface and Volume Properties
Accessible surface: 545.672	Positive charged surface: 267.887	Negative charged surface: 272.595	Volume: 301.625
Hydrophobic surface: 391.349	Hydrophilic surface: 154.323

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.