MMsINC Database Search


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MMsINC code: MMs02439794

Type: Ionized
Formula: C₁₁H₁₂FN₄O₄-

SMILES:

FCC1OC(n2c3ncnc(OC)c3nc2)C([O-])C1O

InChI:

InChI=1/C11H12FN4O4/c1-19-10-6-9(13-3-14-10)16(4-15-6)11-8(18)7(17)5(2-12)20-11/h3-5,7-8,11,17H,2H2,1H3/q-1/t5-,7+,8+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5154 kcal/mol

Physical Properties
Molecular Weight: 283.239 g/mol	logS: -1.88993	SlogP: -0.0427	Reactive groups: 1

Topological Properties
Globularity: 0.0727636	Sterimol/B1: 3.18214	Sterimol/B2: 3.52399	Sterimol/B3: 3.94872
Sterimol/B4: 4.88884	Sterimol/L: 15.0106

Surface and Volume Properties
Accessible surface: 470.55	Positive charged surface: 329.321	Negative charged surface: 141.23	Volume: 233
Hydrophobic surface: 265.543	Hydrophilic surface: 205.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02439793
NCID-ZINC05103375