MMsINC Database Search


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

MMsINC code: MMs03548225

Type: Ionized
Formula: C₈H₁₄N₅O₄+

SMILES:

O1C(CO)C(O)C(O)C1n1nc(nc1)C(=[NH2+])N

InChI:

InChI=1/C8H13N5O4/c9-6(10)7-11-2-13(12-7)8-5(16)4(15)3(1-14)17-8/h2-5,8,14-16H,1H2,(H3,9,10)/p+1/t3-,4-,5-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4475 kcal/mol

Physical Properties
Molecular Weight: 244.231 g/mol	logS: 0.29771	SlogP: -4.5505	Reactive groups: 0

Topological Properties
Globularity: 0.0531703	Sterimol/B1: 2.36113	Sterimol/B2: 3.0038	Sterimol/B3: 3.34404
Sterimol/B4: 5.90962	Sterimol/L: 13.6142

Surface and Volume Properties
Accessible surface: 435.433	Positive charged surface: 336.308	Negative charged surface: 99.1255	Volume: 205.125
Hydrophobic surface: 162.32	Hydrophilic surface: 273.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 2
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: 0

search links for this molecule:

Parent related molecule:

MMs03548224
PUBCHEM-ZINC06119260