MMsINC Database Search


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MMsINC code: MMs03107844

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1cc(ccc1)-c1nc(Nc2ccncc2)c2c(n1)cccc2

InChI:

InChI=1/C20H16N4O/c1-25-16-6-4-5-14(13-16)19-23-18-8-3-2-7-17(18)20(24-19)22-15-9-11-21-12-10-15/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)=92.4705 kcal/mol

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

Topological Properties
Globularity: 0.0186158	Sterimol/B1: 2.58272	Sterimol/B2: 3.01722	Sterimol/B3: 6.59989
Sterimol/B4: 6.92107	Sterimol/L: 14.7884

Surface and Volume Properties
Accessible surface: 567.833	Positive charged surface: 365.925	Negative charged surface: 191.133	Volume: 315.875
Hydrophobic surface: 499.995	Hydrophilic surface: 67.838

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.