MMsINC Database Search


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MMsINC code: MMs03382728

Type: Neutral
Formula: C₁₀H₇FN₂

SMILES:

Fc1nc(ccn1)-c1ccccc1

InChI:

InChI=1/C10H7FN2/c11-10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0247 kcal/mol

Physical Properties
Molecular Weight: 174.178 g/mol	logS: -3.57964	SlogP: 2.2827	Reactive groups: 1

Topological Properties
Globularity: 2.85225e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09914	Sterimol/B3: 3.61484
Sterimol/B4: 3.96661	Sterimol/L: 11.3757

Surface and Volume Properties
Accessible surface: 352.76	Positive charged surface: 178.562	Negative charged surface: 168.662	Volume: 164
Hydrophobic surface: 301.177	Hydrophilic surface: 51.583

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.