MMsINC Database Search


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MMsINC code: MMs01854194

Type: Neutral
Formula: C₁₂H₁₁FN₄O

SMILES:

Fc1cc2c3ncnc(NCCO)c3[nH]c2cc1

InChI:

InChI=1/C12H11FN4O/c13-7-1-2-9-8(5-7)10-11(17-9)12(14-3-4-18)16-6-15-10/h1-2,5-6,17-18H,3-4H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7959 kcal/mol

Physical Properties
Molecular Weight: 246.245 g/mol	logS: -2.59328	SlogP: 1.6544	Reactive groups: 0

Topological Properties
Globularity: 0.0148131	Sterimol/B1: 2.52801	Sterimol/B2: 2.79048	Sterimol/B3: 2.91419
Sterimol/B4: 6.92149	Sterimol/L: 14.6493

Surface and Volume Properties
Accessible surface: 453.73	Positive charged surface: 299.35	Negative charged surface: 148.569	Volume: 219.5
Hydrophobic surface: 298.966	Hydrophilic surface: 154.764

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

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.