MMsINC Database Search


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

MMsINC code: MMs01554794

Type: Neutral
Formula: C₁₅H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)C(C(=O)NC1CCCC1)C)C

InChI:

InChI=1/C15H21N5O3/c1-9(13(21)17-10-6-4-5-7-10)20-8-16-12-11(20)14(22)19(3)15(23)18(12)2/h8-10H,4-7H2,1-3H3,(H,17,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.822691 kcal/mol

Physical Properties
Molecular Weight: 319.365 g/mol	logS: -2.14403	SlogP: 1.2402	Reactive groups: 0

Topological Properties
Globularity: 0.0736945	Sterimol/B1: 2.22224	Sterimol/B2: 3.91823	Sterimol/B3: 5.43046
Sterimol/B4: 5.67804	Sterimol/L: 15.7894

Surface and Volume Properties
Accessible surface: 554.044	Positive charged surface: 424.894	Negative charged surface: 129.15	Volume: 298
Hydrophobic surface: 415.814	Hydrophilic surface: 138.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01554795
ENAMINE-ZINC04829821