MMsINC Database Search


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MMsINC code: MMs02103237

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1cccc(NCCc2c3c([nH]c2)cccc3)c1C#N

InChI:

InChI=1/C17H14FN3/c18-15-5-3-7-17(14(15)10-19)20-9-8-12-11-21-16-6-2-1-4-13(12)16/h1-7,11,20-21H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0339 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -3.94652	SlogP: 3.83325	Reactive groups: 0

Topological Properties
Globularity: 0.107944	Sterimol/B1: 2.23638	Sterimol/B2: 2.87838	Sterimol/B3: 4.99713
Sterimol/B4: 5.78644	Sterimol/L: 15.3806

Surface and Volume Properties
Accessible surface: 523.168	Positive charged surface: 282.098	Negative charged surface: 236.351	Volume: 272.375
Hydrophobic surface: 393.25	Hydrophilic surface: 129.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.