MMsINC Database Search


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MMsINC code: MMs02473608

Type: Neutral
Formula: C₁₀H₁₁FN₄O₃

SMILES:

FC1CC(OC1n1c2N=CNC(=O)c2nc1)CO

InChI:

InChI=1/C10H11FN4O3/c11-6-1-5(2-16)18-10(6)15-4-14-7-8(15)12-3-13-9(7)17/h3-6,10,16H,1-2H2,(H,12,13,17)/t5-,6+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4231 kcal/mol

Physical Properties
Molecular Weight: 254.221 g/mol	logS: -1.54527	SlogP: 0.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0656292	Sterimol/B1: 2.20014	Sterimol/B2: 2.65839	Sterimol/B3: 4.07801
Sterimol/B4: 5.06833	Sterimol/L: 13.4253

Surface and Volume Properties
Accessible surface: 431.193	Positive charged surface: 304.486	Negative charged surface: 126.707	Volume: 208.125
Hydrophobic surface: 204.334	Hydrophilic surface: 226.859

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.