MMsINC Database Search


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MMsINC code: MMs01931547

Type: Neutral
Formula: C₁₄H₁₄FN₃O

SMILES:

Fc1ccc(NC(=O)c2n[nH]c3c2CCCC3)cc1

InChI:

InChI=1/C14H14FN3O/c15-9-5-7-10(8-6-9)16-14(19)13-11-3-1-2-4-12(11)17-18-13/h5-8H,1-4H2,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.927 kcal/mol

Physical Properties
Molecular Weight: 259.284 g/mol	logS: -3.32762	SlogP: 2.67984	Reactive groups: 0

Topological Properties
Globularity: 0.0313015	Sterimol/B1: 2.18236	Sterimol/B2: 3.16927	Sterimol/B3: 3.79511
Sterimol/B4: 5.23567	Sterimol/L: 15.3523

Surface and Volume Properties
Accessible surface: 472.229	Positive charged surface: 311.242	Negative charged surface: 160.987	Volume: 237.75
Hydrophobic surface: 367.953	Hydrophilic surface: 104.276

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.