MMsINC Database Search


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MMsINC code: MMs03782913

Type: Neutral
Formula: C₁₀H₁₄FN₃O₂

SMILES:

FC1(CC(N2C=CC(=NC2=O)N)CC1)CO

InChI:

InChI=1/C10H14FN3O2/c11-10(6-15)3-1-7(5-10)14-4-2-8(12)13-9(14)16/h2,4,7,15H,1,3,5-6H2,(H2,12,13,16)/t7-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7936 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -1.38312	SlogP: 0.9659	Reactive groups: 0

Topological Properties
Globularity: 0.111452	Sterimol/B1: 3.05903	Sterimol/B2: 3.06691	Sterimol/B3: 3.92198
Sterimol/B4: 4.13227	Sterimol/L: 13.3834

Surface and Volume Properties
Accessible surface: 411.683	Positive charged surface: 275.309	Negative charged surface: 136.375	Volume: 201.5
Hydrophobic surface: 220.818	Hydrophilic surface: 190.865

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

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.