MMsINC Database Search


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MMsINC code: MMs00929533

Type: Neutral
Formula: C₂₄H₁₆N₆O

SMILES:

O(c1cc2nc([nH]c2cc1)-c1ccncc1)c1cc2nc([nH]c2cc1)-c1ccncc1

InChI:

InChI=1/C24H16N6O/c1-3-19-21(29-23(27-19)15-5-9-25-10-6-15)13-17(1)31-18-2-4-20-22(14-18)30-24(28-20)16-7-11-26-12-8-16/h1-14H,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9506 kcal/mol

Physical Properties
Molecular Weight: 404.433 g/mol	logS: -6.86203	SlogP: 5.3555	Reactive groups: 0

Topological Properties
Globularity: 0.0386876	Sterimol/B1: 2.52313	Sterimol/B2: 3.72144	Sterimol/B3: 4.39282
Sterimol/B4: 6.54183	Sterimol/L: 22.71

Surface and Volume Properties
Accessible surface: 685.187	Positive charged surface: 450.281	Negative charged surface: 234.906	Volume: 375
Hydrophobic surface: 583.957	Hydrophilic surface: 101.23

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.