MMsINC Database Search


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MMsINC code: MMs00574038

Type: Neutral
Formula: C₂₁H₁₄FN₃

SMILES:

Fc1cc(ccc1)-c1nc(nc(c1)-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C21H14FN3/c22-18-8-4-7-17(13-18)20-14-19(15-5-2-1-3-6-15)24-21(25-20)16-9-11-23-12-10-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2594 kcal/mol

Physical Properties
Molecular Weight: 327.362 g/mol	logS: -6.8006	SlogP: 5.0117	Reactive groups: 0

Topological Properties
Globularity: 8.23368e-07	Sterimol/B1: 2.09759	Sterimol/B2: 2.10405	Sterimol/B3: 3.4076
Sterimol/B4: 10.1945	Sterimol/L: 14.7217

Surface and Volume Properties
Accessible surface: 572.149	Positive charged surface: 292.649	Negative charged surface: 262.893	Volume: 315
Hydrophobic surface: 525.241	Hydrophilic surface: 46.908

Pharmacophoric Properties
Hydrogen bond donors: 0	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.