MMsINC Database Search


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MMsINC code: MMs00362594

Type: Neutral
Formula: C₁₆H₁₅FN₆

SMILES:

Fc1cc(ccc1)\C=N\Nc1ncnc(-n2nc(cc2C)C)c1

InChI:

InChI=1/C16H15FN6/c1-11-6-12(2)23(22-11)16-8-15(18-10-19-16)21-20-9-13-4-3-5-14(17)7-13/h3-10H,1-2H3,(H,18,19,21)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0322 kcal/mol

Physical Properties
Molecular Weight: 310.336 g/mol	logS: -3.60796	SlogP: 2.86424	Reactive groups: 0

Topological Properties
Globularity: 0.00838218	Sterimol/B1: 2.39362	Sterimol/B2: 2.51681	Sterimol/B3: 3.46604
Sterimol/B4: 7.13214	Sterimol/L: 18.5466

Surface and Volume Properties
Accessible surface: 583.069	Positive charged surface: 362.157	Negative charged surface: 220.913	Volume: 291.75
Hydrophobic surface: 457.498	Hydrophilic surface: 125.571

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.