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MMsINC code: MMs01058397

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C(=O)c1ccc(Nc2ncnc3n4CCCCc4nc23)cc1)C

InChI:

InChI=1/C17H17N5O2/c1-24-17(23)11-5-7-12(8-6-11)20-15-14-16(19-10-18-15)22-9-3-2-4-13(22)21-14/h5-8,10H,2-4,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.693 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -4.09849	SlogP: 2.95917	Reactive groups: 0

Topological Properties
Globularity: 0.0185858	Sterimol/B1: 2.67867	Sterimol/B2: 3.26377	Sterimol/B3: 3.75438
Sterimol/B4: 5.18541	Sterimol/L: 18.6918

Surface and Volume Properties
Accessible surface: 575.285	Positive charged surface: 440.06	Negative charged surface: 135.225	Volume: 301.5
Hydrophobic surface: 446.123	Hydrophilic surface: 129.162

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.