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MMsINC code: MMs03376142

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O1CCN(CC1)CCc1nc(-n2ccnc2)c2c(n1)cccc2

InChI:

InChI=1/C17H19N5O/c1-2-4-15-14(3-1)17(22-8-6-18-13-22)20-16(19-15)5-7-21-9-11-23-12-10-21/h1-4,6,8,13H,5,7,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1851 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -2.82399	SlogP: 1.69017	Reactive groups: 0

Topological Properties
Globularity: 0.0524435	Sterimol/B1: 3.13028	Sterimol/B2: 3.50053	Sterimol/B3: 3.60913
Sterimol/B4: 8.29611	Sterimol/L: 15.2238

Surface and Volume Properties
Accessible surface: 562.313	Positive charged surface: 417.978	Negative charged surface: 139.082	Volume: 300.125
Hydrophobic surface: 475.489	Hydrophilic surface: 86.824

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03376143
PUBCHEM-ZINC05762730