MMsINC Database Search


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MMsINC code: MMs02356143

Type: Neutral
Formula: C₂₀H₁₈N₈O

SMILES:

O(c1ccc(Nc2nc(ncc2)N)cc1)c1ccc(Nc2nc(ncc2)N)cc1

InChI:

InChI=1/C20H18N8O/c21-19-23-11-9-17(27-19)25-13-1-5-15(6-2-13)29-16-7-3-14(4-8-16)26-18-10-12-24-20(22)28-18/h1-12H,(H3,21,23,25,27)(H3,22,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5261 kcal/mol

Physical Properties
Molecular Weight: 386.419 g/mol	logS: -5.48171	SlogP: 3.7105	Reactive groups: 0

Topological Properties
Globularity: 0.0834822	Sterimol/B1: 3.90695	Sterimol/B2: 5.03021	Sterimol/B3: 5.06841
Sterimol/B4: 6.07241	Sterimol/L: 18.6896

Surface and Volume Properties
Accessible surface: 662.871	Positive charged surface: 458.437	Negative charged surface: 204.434	Volume: 355.625
Hydrophobic surface: 418.707	Hydrophilic surface: 244.164

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.