MMsINC Database Search


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MMsINC code: MMs02614715

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NCCCn1ccnc1)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

InChI=1/C21H19N5O/c27-21(24-9-4-11-26-12-10-22-15-26)19-8-7-17-13-23-14-18(20(17)25-19)16-5-2-1-3-6-16/h1-3,5-8,10,12-15H,4,9,11H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1746 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -3.93505	SlogP: 3.5798	Reactive groups: 0

Topological Properties
Globularity: 0.0465568	Sterimol/B1: 2.42724	Sterimol/B2: 3.35787	Sterimol/B3: 3.8587
Sterimol/B4: 9.51832	Sterimol/L: 16.6809

Surface and Volume Properties
Accessible surface: 631.196	Positive charged surface: 432.63	Negative charged surface: 188.309	Volume: 347.75
Hydrophobic surface: 522.45	Hydrophilic surface: 108.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.