MMsINC Database Search


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MMsINC code: MMs01745123

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc3c2cccc3)-c2ncccc2)cc1

InChI:

InChI=1/C20H16N4O/c1-25-15-11-9-14(10-12-15)22-19-16-6-2-3-7-17(16)23-20(24-19)18-8-4-5-13-21-18/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)=109.244 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.5127	SlogP: 4.444	Reactive groups: 0

Topological Properties
Globularity: 0.0204325	Sterimol/B1: 2.55386	Sterimol/B2: 3.2622	Sterimol/B3: 6.35033
Sterimol/B4: 7.59375	Sterimol/L: 15.7814

Surface and Volume Properties
Accessible surface: 577.067	Positive charged surface: 373.791	Negative charged surface: 197.583	Volume: 317.5
Hydrophobic surface: 511.561	Hydrophilic surface: 65.506

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.