MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00103310

Type: Neutral
Formula: C₁₄H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N(CC)CC)C

InChI:

InChI=1/C14H21N5O2/c1-6-18(7-2)13-15-11-10(19(13)8-9(3)4)12(20)16-14(21)17(11)5/h3,6-8H2,1-2,4-5H3,(H,16,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9741 kcal/mol

Physical Properties
Molecular Weight: 291.355 g/mol	logS: -2.49107	SlogP: 1.8714	Reactive groups: 0

Topological Properties
Globularity: 0.228671	Sterimol/B1: 2.48739	Sterimol/B2: 3.55978	Sterimol/B3: 5.587
Sterimol/B4: 6.86032	Sterimol/L: 12.7689

Surface and Volume Properties
Accessible surface: 502.495	Positive charged surface: 355.534	Negative charged surface: 146.961	Volume: 282.625
Hydrophobic surface: 292.054	Hydrophilic surface: 210.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.