MMsINC Database Search


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MMsINC code: MMs02262573

Type: Neutral
Formula: C₁₀H₁₄FN₃O₄

SMILES:

FC1=CN(C2OC(CO)C(OC)C2)C(=O)N=C1N

InChI:

InChI=1/C10H14FN3O4/c1-17-6-2-8(18-7(6)4-15)14-3-5(11)9(12)13-10(14)16/h3,6-8,15H,2,4H2,1H3,(H2,12,13,16)/t6-,7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.706 kcal/mol

Physical Properties
Molecular Weight: 259.237 g/mol	logS: -1.21114	SlogP: -0.1787	Reactive groups: 0

Topological Properties
Globularity: 0.108021	Sterimol/B1: 2.52431	Sterimol/B2: 2.78534	Sterimol/B3: 4.8386
Sterimol/B4: 6.76937	Sterimol/L: 13.2809

Surface and Volume Properties
Accessible surface: 446.322	Positive charged surface: 318.297	Negative charged surface: 128.025	Volume: 217.5
Hydrophobic surface: 247.69	Hydrophilic surface: 198.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.