MMsINC Database Search


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MMsINC code: MMs00503503

Type: Neutral
Formula: C₁₂H₁₁FN₄O

SMILES:

Fc1ccccc1\C=N\NC(=O)c1[nH]nc(c1)C

InChI:

InChI=1/C12H11FN4O/c1-8-6-11(16-15-8)12(18)17-14-7-9-4-2-3-5-10(9)13/h2-7H,1H3,(H,15,16)(H,17,18)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0986 kcal/mol

Physical Properties
Molecular Weight: 246.245 g/mol	logS: -2.73548	SlogP: 1.62112	Reactive groups: 0

Topological Properties
Globularity: 0.00278368	Sterimol/B1: 2.09961	Sterimol/B2: 2.51197	Sterimol/B3: 3.79191
Sterimol/B4: 4.02257	Sterimol/L: 16.9556

Surface and Volume Properties
Accessible surface: 477.817	Positive charged surface: 271.468	Negative charged surface: 206.349	Volume: 224.25
Hydrophobic surface: 340.047	Hydrophilic surface: 137.77

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.