MMsINC Database Search


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MMsINC code: MMs02210695

Type: Neutral
Formula: C₁₉H₁₄N₆O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\N=C(\Nc1ncccc1)/c1ncccc1

InChI:

InChI=1/C19H14N6O/c26-19-17(13-7-1-2-8-14(13)22-19)24-25-18(15-9-3-5-11-20-15)23-16-10-4-6-12-21-16/h1-12H,(H,21,23,25)(H,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.726 kcal/mol

Physical Properties
Molecular Weight: 342.362 g/mol	logS: -4.05441	SlogP: 2.6917	Reactive groups: 0

Topological Properties
Globularity: 0.130803	Sterimol/B1: 2.26907	Sterimol/B2: 5.11498	Sterimol/B3: 5.26786
Sterimol/B4: 7.55645	Sterimol/L: 13.9549

Surface and Volume Properties
Accessible surface: 567.561	Positive charged surface: 360.289	Negative charged surface: 207.272	Volume: 315.25
Hydrophobic surface: 416.835	Hydrophilic surface: 150.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.