MMsINC Database Search


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MMsINC code: MMs00496285

Type: Neutral
Formula: C₁₆H₂₄N₆O₃

SMILES:

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

InChI:

InChI=1/C16H24N6O3/c1-20-14-13(15(24)21(2)16(20)25)22(10-19-14)9-11(23)8-18-12-6-4-3-5-7-17-12/h10-11,23H,3-9H2,1-2H3,(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9722 kcal/mol

Physical Properties
Molecular Weight: 348.407 g/mol	logS: -1.3892	SlogP: 0.7143	Reactive groups: 0

Topological Properties
Globularity: 0.0749881	Sterimol/B1: 2.45182	Sterimol/B2: 2.86885	Sterimol/B3: 4.94801
Sterimol/B4: 6.86668	Sterimol/L: 16.9538

Surface and Volume Properties
Accessible surface: 589.822	Positive charged surface: 482.727	Negative charged surface: 107.095	Volume: 326
Hydrophobic surface: 432.32	Hydrophilic surface: 157.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.