MMsINC Database Search


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MMsINC code: MMs01058212

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O1c2cc(Nc3ncnc4n5CCCCCc5nc34)ccc2OC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4095 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.87363	SlogP: 3.29137	Reactive groups: 0

Topological Properties
Globularity: 0.037343	Sterimol/B1: 2.09788	Sterimol/B2: 2.37392	Sterimol/B3: 4.20114
Sterimol/B4: 6.56786	Sterimol/L: 17.4071

Surface and Volume Properties
Accessible surface: 552.262	Positive charged surface: 418.604	Negative charged surface: 133.658	Volume: 294.25
Hydrophobic surface: 405.783	Hydrophilic surface: 146.479

Pharmacophoric Properties
Hydrogen bond donors: 1	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.