MMsINC Database Search


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MMsINC code: MMs00134860

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

InChI=1/C20H16N4O/c1-25-16-10-8-15(9-11-16)22-20-17-6-2-3-7-18(17)23-19(24-20)14-5-4-12-21-13-14/h2-13H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8439 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.5439	SlogP: 4.444	Reactive groups: 0

Topological Properties
Globularity: 0.0234581	Sterimol/B1: 2.55126	Sterimol/B2: 3.36739	Sterimol/B3: 6.35298
Sterimol/B4: 7.5759	Sterimol/L: 15.7827

Surface and Volume Properties
Accessible surface: 574.173	Positive charged surface: 372.602	Negative charged surface: 190.471	Volume: 317
Hydrophobic surface: 504.509	Hydrophilic surface: 69.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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.