MMsINC Database Search


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

MMsINC code: MMs02399640

Type: Ionized
Formula: C₁₀H₁₀BrN₄O₄-

SMILES:

Brc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]

InChI:

InChI=1/C10H10BrN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2/q-1/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5004 kcal/mol

Physical Properties
Molecular Weight: 330.118 g/mol	logS: -2.40371	SlogP: -0.266	Reactive groups: 0

Topological Properties
Globularity: 0.134685	Sterimol/B1: 2.34422	Sterimol/B2: 2.97428	Sterimol/B3: 4.71083
Sterimol/B4: 5.33155	Sterimol/L: 14.0053

Surface and Volume Properties
Accessible surface: 473.114	Positive charged surface: 257.448	Negative charged surface: 215.666	Volume: 237.125
Hydrophobic surface: 271.591	Hydrophilic surface: 201.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02399639
NCID-ZINC04743786