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MMsINC code: MMs01250043

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NC1CC1)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3

InChI:

InChI=1/C21H19N5O/c22-19-17(21(27)23-14-10-11-14)18-20(25-16-9-5-4-8-15(16)24-18)26(19)12-13-6-2-1-3-7-13/h1-9,14H,10-12,22H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.239 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -5.04496	SlogP: 3.3736	Reactive groups: 0

Topological Properties
Globularity: 0.161616	Sterimol/B1: 2.38316	Sterimol/B2: 2.86637	Sterimol/B3: 5.79895
Sterimol/B4: 11.5767	Sterimol/L: 13.8541

Surface and Volume Properties
Accessible surface: 627.712	Positive charged surface: 370.131	Negative charged surface: 257.581	Volume: 347
Hydrophobic surface: 461.486	Hydrophilic surface: 166.226

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.