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MMsINC code: MMs02442377

Type: Ionized
Formula: C₁₀H₁₁FN₅O₃-

SMILES:

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

InChI:

InChI=1/C10H11FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17H,1H2,(H2,12,13,14)/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)=44.4175 kcal/mol

Physical Properties
Molecular Weight: 268.228 g/mol	logS: -1.56043	SlogP: -0.4691	Reactive groups: 1

Topological Properties
Globularity: 0.0952173	Sterimol/B1: 2.49465	Sterimol/B2: 2.88843	Sterimol/B3: 4.75118
Sterimol/B4: 5.652	Sterimol/L: 13.7783

Surface and Volume Properties
Accessible surface: 439.464	Positive charged surface: 292.386	Negative charged surface: 147.078	Volume: 217
Hydrophobic surface: 176.233	Hydrophilic surface: 263.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs02442376
NCID-ZINC05106298