MMsINC Database Search


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MMsINC code: MMs03077184

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1ccc(cc1)-c1nc2n(CCC2)c1-c1ccncc1

InChI:

InChI=1/C17H14FN3/c18-14-5-3-12(4-6-14)16-17(13-7-9-19-10-8-13)21-11-1-2-15(21)20-16/h3-10H,1-2,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3853 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -3.92777	SlogP: 3.96377	Reactive groups: 0

Topological Properties
Globularity: 0.0771472	Sterimol/B1: 2.43583	Sterimol/B2: 2.86118	Sterimol/B3: 3.35696
Sterimol/B4: 8.38384	Sterimol/L: 13.8403

Surface and Volume Properties
Accessible surface: 488.372	Positive charged surface: 335.671	Negative charged surface: 152.7	Volume: 267.5
Hydrophobic surface: 454.745	Hydrophilic surface: 33.627

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.