MMsINC Database Search


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MMsINC code: MMs03107833

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1ccccc1-c1nc(Nc2ccncc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.936 kcal/mol

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

Topological Properties
Globularity: 0.023986	Sterimol/B1: 2.73103	Sterimol/B2: 2.85255	Sterimol/B3: 6.48285
Sterimol/B4: 6.65475	Sterimol/L: 14.1865

Surface and Volume Properties
Accessible surface: 562.117	Positive charged surface: 369.375	Negative charged surface: 182.686	Volume: 317
Hydrophobic surface: 506.158	Hydrophilic surface: 55.959

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.