MMsINC Database Search


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MMsINC code: MMs02679451

Type: Neutral
Formula: C₁₇H₁₇FN₆O

SMILES:

Fc1ccc(cc1)-c1nn(nn1)CC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H17FN6O/c1-23(2)15-9-7-14(8-10-15)19-16(25)11-24-21-17(20-22-24)12-3-5-13(18)6-4-12/h3-10H,11H2,1-2H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4955 kcal/mol

Physical Properties
Molecular Weight: 340.362 g/mol	logS: -4.13395	SlogP: 2.4503	Reactive groups: 0

Topological Properties
Globularity: 0.0608238	Sterimol/B1: 2.1801	Sterimol/B2: 3.11303	Sterimol/B3: 5.21912
Sterimol/B4: 6.93599	Sterimol/L: 18.9174

Surface and Volume Properties
Accessible surface: 606.896	Positive charged surface: 378.657	Negative charged surface: 228.239	Volume: 315.375
Hydrophobic surface: 503.001	Hydrophilic surface: 103.895

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.