MMsINC Database Search


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MMsINC code: MMs00375337

Type: Neutral
Formula: C₂₀H₁₂N₆O₂

SMILES:

O=C(n1nnc2c1cccc2)c1cc(ccc1)C(=O)n1nnc2c1cccc2

InChI:

InChI=1/C20H12N6O2/c27-19(25-17-10-3-1-8-15(17)21-23-25)13-6-5-7-14(12-13)20(28)26-18-11-4-2-9-16(18)22-24-26/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.631 kcal/mol

Physical Properties
Molecular Weight: 368.356 g/mol	logS: -5.02688	SlogP: 2.553	Reactive groups: 0

Topological Properties
Globularity: 0.00110622	Sterimol/B1: 2.16273	Sterimol/B2: 2.40976	Sterimol/B3: 3.17323
Sterimol/B4: 7.8687	Sterimol/L: 18.5951

Surface and Volume Properties
Accessible surface: 585.532	Positive charged surface: 259.435	Negative charged surface: 326.097	Volume: 325.375
Hydrophobic surface: 429.475	Hydrophilic surface: 156.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.