MMsINC Database Search


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MMsINC code: MMs01338796

Type: Neutral
Formula: C₂₀H₁₄N₆O

SMILES:

o1cnnc1-c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1ccccc1

InChI:

InChI=1/C20H14N6O/c1-13-18-16(20-24-22-12-27-20)10-17(14-6-5-9-21-11-14)23-19(18)26(25-13)15-7-3-2-4-8-15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.69 kcal/mol

Physical Properties
Molecular Weight: 354.373 g/mol	logS: -6.78185	SlogP: 3.84092	Reactive groups: 0

Topological Properties
Globularity: 0.0280188	Sterimol/B1: 2.44239	Sterimol/B2: 2.61966	Sterimol/B3: 2.91709
Sterimol/B4: 11.7956	Sterimol/L: 15.9344

Surface and Volume Properties
Accessible surface: 583.941	Positive charged surface: 345.397	Negative charged surface: 227.188	Volume: 326.625
Hydrophobic surface: 456.329	Hydrophilic surface: 127.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.