MMsINC Database Search


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MMsINC code: MMs02609418

Type: Neutral
Formula: C₁₆H₁₄FN₅

SMILES:

Fc1ccc(cc1)-c1cnc(nc1)NCc1ncc(nc1)C

InChI:

InChI=1/C16H14FN5/c1-11-6-19-15(9-18-11)10-22-16-20-7-13(8-21-16)12-2-4-14(17)5-3-12/h2-9H,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9633 kcal/mol

Physical Properties
Molecular Weight: 295.321 g/mol	logS: -3.12523	SlogP: 3.25962	Reactive groups: 0

Topological Properties
Globularity: 0.0193984	Sterimol/B1: 3.36951	Sterimol/B2: 3.46738	Sterimol/B3: 3.62326
Sterimol/B4: 4.07395	Sterimol/L: 19.4554

Surface and Volume Properties
Accessible surface: 544.733	Positive charged surface: 360.806	Negative charged surface: 173.154	Volume: 277.75
Hydrophobic surface: 464.615	Hydrophilic surface: 80.118

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

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Ions/Tautomers related molecules: no related molecules available.