MMsINC Database Search


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MMsINC code: MMs02632247

Type: Neutral
Formula: C₁₆H₂₄N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC\N=C/1\N(CCCCC\1)C)C

InChI:

InChI=1/C16H24N6O2/c1-19-9-6-4-5-7-12(19)17-8-10-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h11H,4-10H2,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3765 kcal/mol

Physical Properties
Molecular Weight: 332.408 g/mol	logS: -1.48575	SlogP: 1.6956	Reactive groups: 0

Topological Properties
Globularity: 0.0510414	Sterimol/B1: 2.78557	Sterimol/B2: 3.68462	Sterimol/B3: 4.78167
Sterimol/B4: 5.58303	Sterimol/L: 15.8212

Surface and Volume Properties
Accessible surface: 563.673	Positive charged surface: 483.217	Negative charged surface: 80.4561	Volume: 321
Hydrophobic surface: 470.386	Hydrophilic surface: 93.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.