MMsINC Database Search


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MMsINC code: MMs00913207

Type: Neutral
Formula: C₂₄H₁₆N₆O

SMILES:

O(c1cc2nc([nH]c2cc1)-c1cccnc1)c1cc2nc([nH]c2cc1)-c1cccnc1

InChI:

InChI=1/C24H16N6O/c1-3-15(13-25-9-1)23-27-19-7-5-17(11-21(19)29-23)31-18-6-8-20-22(12-18)30-24(28-20)16-4-2-10-26-14-16/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)=96.0953 kcal/mol

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

Topological Properties
Globularity: 0.032576	Sterimol/B1: 2.72459	Sterimol/B2: 4.14041	Sterimol/B3: 4.25525
Sterimol/B4: 5.30671	Sterimol/L: 23.3835

Surface and Volume Properties
Accessible surface: 679.01	Positive charged surface: 441.627	Negative charged surface: 237.383	Volume: 377.625
Hydrophobic surface: 578.554	Hydrophilic surface: 100.456

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.