MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00177677

Type: Neutral
Formula: C₁₇H₁₀FN₃O

SMILES:

Fc1ccc(cc1)C=1NC(=O)C(C#N)=C(C=1)c1cccnc1

InChI:

InChI=1/C17H10FN3O/c18-13-5-3-11(4-6-13)16-8-14(12-2-1-7-20-10-12)15(9-19)17(22)21-16/h1-8,10H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6504 kcal/mol

Physical Properties
Molecular Weight: 291.285 g/mol	logS: -3.95833	SlogP: 2.66878	Reactive groups: 0

Topological Properties
Globularity: 0.0400844	Sterimol/B1: 2.38109	Sterimol/B2: 3.61523	Sterimol/B3: 4.37905
Sterimol/B4: 6.59184	Sterimol/L: 14.7769

Surface and Volume Properties
Accessible surface: 503.634	Positive charged surface: 267.049	Negative charged surface: 236.585	Volume: 265
Hydrophobic surface: 366.518	Hydrophilic surface: 137.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.