MMsINC Database Search


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MMsINC code: MMs02919639

Type: Neutral
Formula: C₁₆H₁₆FN₅O

SMILES:

Fc1ccc(cc1)Cn1ncc(NC(=O)c2cn(nc2C)C)c1

InChI:

InChI=1/C16H16FN5O/c1-11-15(10-21(2)20-11)16(23)19-14-7-18-22(9-14)8-12-3-5-13(17)6-4-12/h3-7,9-10H,8H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4211 kcal/mol

Physical Properties
Molecular Weight: 313.336 g/mol	logS: -2.39124	SlogP: 2.99032	Reactive groups: 0

Topological Properties
Globularity: 0.0537277	Sterimol/B1: 1.969	Sterimol/B2: 3.79782	Sterimol/B3: 4.20822
Sterimol/B4: 6.96631	Sterimol/L: 17.4735

Surface and Volume Properties
Accessible surface: 575.232	Positive charged surface: 371.658	Negative charged surface: 203.575	Volume: 292.375
Hydrophobic surface: 470.014	Hydrophilic surface: 105.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.