MMsINC Database Search


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MMsINC code: MMs01604363

Type: Neutral
Formula: C₂₂H₁₅N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H15N5O/c28-21(27-22-25-18-7-3-4-8-19(18)26-22)16-13-20(14-9-11-23-12-10-14)24-17-6-2-1-5-15(16)17/h1-13H,(H2,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1376 kcal/mol

Physical Properties
Molecular Weight: 365.396 g/mol	logS: -6.10189	SlogP: 4.4254	Reactive groups: 0

Topological Properties
Globularity: 0.000372091	Sterimol/B1: 2.1843	Sterimol/B2: 2.25463	Sterimol/B3: 2.42738
Sterimol/B4: 10.8177	Sterimol/L: 18.0551

Surface and Volume Properties
Accessible surface: 616.638	Positive charged surface: 358.784	Negative charged surface: 246.783	Volume: 341.5
Hydrophobic surface: 497.167	Hydrophilic surface: 119.471

Pharmacophoric Properties
Hydrogen bond donors: 3	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.