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MMsINC code: MMs02422175

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O=C1NC(=Nc2[nH]cnc12)NC(=O)CCCCCC(C)C

InChI:

InChI=1/C14H21N5O2/c1-9(2)6-4-3-5-7-10(20)17-14-18-12-11(13(21)19-14)15-8-16-12/h8-9H,3-7H2,1-2H3,(H3,15,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4047 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -4.78883	SlogP: 1.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0180917	Sterimol/B1: 2.35112	Sterimol/B2: 3.69571	Sterimol/B3: 3.91058
Sterimol/B4: 4.74153	Sterimol/L: 18.6418

Surface and Volume Properties
Accessible surface: 566.972	Positive charged surface: 420.733	Negative charged surface: 146.239	Volume: 280.625
Hydrophobic surface: 341.734	Hydrophilic surface: 225.238

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.