MMsINC Database Search


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MMsINC code: MMs00828969

Type: Neutral
Formula: C₂₁H₁₄FN₃O

SMILES:

Fc1ccc(cc1)-c1oc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C21H14FN3O/c1-13-2-8-18-19(10-13)25-21(24-18)15(12-23)11-17-7-9-20(26-17)14-3-5-16(22)6-4-14/h2-11H,1H3,(H,24,25)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3101 kcal/mol

Physical Properties
Molecular Weight: 343.361 g/mol	logS: -7.18629	SlogP: 5.3346	Reactive groups: 0

Topological Properties
Globularity: 0.128607	Sterimol/B1: 2.2483	Sterimol/B2: 2.61128	Sterimol/B3: 5.10656
Sterimol/B4: 9.72424	Sterimol/L: 14.8722

Surface and Volume Properties
Accessible surface: 566.391	Positive charged surface: 299.765	Negative charged surface: 266.626	Volume: 325.625
Hydrophobic surface: 467.639	Hydrophilic surface: 98.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.