MMsINC Database Search


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

PUBCHEM-ZINC06119253

MMsINC code: MMs03548216

Type: Ionized
Formula: C₁₅H₂₀N₅O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(NC3CCCC3)c2nc1

InChI:

InChI=1/C15H20N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)/q-1/t9-,11-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 334.356 g/mol	logS: -2.0657	SlogP: 0.326	Reactive groups: 0

Topological Properties
Globularity: 0.0676232	Sterimol/B1: 2.26699	Sterimol/B2: 2.4059	Sterimol/B3: 5.41986
Sterimol/B4: 6.83828	Sterimol/L: 16.6986

Surface and Volume Properties
Accessible surface: 564.462	Positive charged surface: 416.353	Negative charged surface: 148.11	Volume: 297.875
Hydrophobic surface: 365.202	Hydrophilic surface: 199.26

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 1	Basic groups: 0
Chiral centers: 4

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:

Parent related molecule:

MMs03548215
PUBCHEM-ZINC06119253