MMsINC Database Search


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

MMsINC code: MMs03548259

Type: Ionized
Formula: C₁₀H₁₁FN₅O₄-

SMILES:

Fc1ncnc2n(C3OC(CO)C(O)C3[O-])c(nc12)N

InChI:

InChI=1/C10H11FN5O4/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,15)/q-1/t3-,5-,6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0135 kcal/mol

Physical Properties
Molecular Weight: 284.227 g/mol	logS: -1.93092	SlogP: -1.3072	Reactive groups: 0

Topological Properties
Globularity: 0.0931774	Sterimol/B1: 2.54702	Sterimol/B2: 3.00234	Sterimol/B3: 4.38071
Sterimol/B4: 6.10351	Sterimol/L: 12.777

Surface and Volume Properties
Accessible surface: 435.62	Positive charged surface: 262.759	Negative charged surface: 172.861	Volume: 221.625
Hydrophobic surface: 166.877	Hydrophilic surface: 268.743

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:

MMs03548258
PUBCHEM-ZINC06119286