MMsINC Database Search


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

MMsINC code: MMs02212967

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)=53.4298 kcal/mol

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

Topological Properties
Globularity: 0.0679773	Sterimol/B1: 2.49269	Sterimol/B2: 2.54252	Sterimol/B3: 4.13318
Sterimol/B4: 5.11647	Sterimol/L: 13.4637

Surface and Volume Properties
Accessible surface: 431.82	Positive charged surface: 306.649	Negative charged surface: 125.17	Volume: 207.75
Hydrophobic surface: 205.148	Hydrophilic surface: 226.672

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.