MMsINC Database Search


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MMsINC code: MMs00326098

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(NNc1c2c(nc3c1cccc3)cccc2)c1cccnc1

InChI:

InChI=1/C19H14N4O/c24-19(13-6-5-11-20-12-13)23-22-18-14-7-1-3-9-16(14)21-17-10-4-2-8-15(17)18/h1-12H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.897 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -4.22924	SlogP: 3.5399	Reactive groups: 0

Topological Properties
Globularity: 0.0291677	Sterimol/B1: 2.56079	Sterimol/B2: 2.88727	Sterimol/B3: 3.17857
Sterimol/B4: 9.32945	Sterimol/L: 15.7652

Surface and Volume Properties
Accessible surface: 542.932	Positive charged surface: 309.097	Negative charged surface: 223.773	Volume: 297.625
Hydrophobic surface: 446.021	Hydrophilic surface: 96.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.