MMsINC Database Search


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MMsINC code: MMs02679793

Type: Neutral
Formula: C₁₇H₂₁N₇O

SMILES:

O=C(NC1CCCCC1)Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C

InChI:

InChI=1/C17H21N7O/c1-11-18-14-8-7-12(9-15(14)19-11)17-21-23-24(22-17)10-16(25)20-13-5-3-2-4-6-13/h7-9,13H,2-6,10H2,1H3,(H,18,19)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5282 kcal/mol

Physical Properties
Molecular Weight: 339.403 g/mol	logS: -3.97083	SlogP: 2.24012	Reactive groups: 0

Topological Properties
Globularity: 0.0352503	Sterimol/B1: 2.78366	Sterimol/B2: 3.51416	Sterimol/B3: 4.51442
Sterimol/B4: 5.70968	Sterimol/L: 20.4771

Surface and Volume Properties
Accessible surface: 632.161	Positive charged surface: 420.769	Negative charged surface: 211.392	Volume: 320.625
Hydrophobic surface: 481.103	Hydrophilic surface: 151.058

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.