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MMsINC code: MMs01058201

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O(C)c1ccccc1Nc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C17H19N5O/c1-23-13-8-5-4-7-12(13)20-16-15-17(19-11-18-16)22-10-6-2-3-9-14(22)21-15/h4-5,7-8,11H,2-3,6,9-10H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.987 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -3.96891	SlogP: 3.57127	Reactive groups: 0

Topological Properties
Globularity: 0.0298625	Sterimol/B1: 2.4646	Sterimol/B2: 2.48923	Sterimol/B3: 3.86076
Sterimol/B4: 8.21743	Sterimol/L: 16.1716

Surface and Volume Properties
Accessible surface: 551.74	Positive charged surface: 431.748	Negative charged surface: 119.993	Volume: 296.5
Hydrophobic surface: 460.091	Hydrophilic surface: 91.649

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.