MMsINC Database Search


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MMsINC code: MMs01392813

Type: Neutral
Formula: C₁₆H₁₇FN₆

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2n(ncc12)C

InChI:

InChI=1/C16H17FN6/c1-21-15-12(10-20-21)16(19-11-18-15)23-8-6-22(7-9-23)14-5-3-2-4-13(14)17/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.24 kcal/mol

Physical Properties
Molecular Weight: 312.352 g/mol	logS: -3.63321	SlogP: 2.1882	Reactive groups: 0

Topological Properties
Globularity: 0.0533168	Sterimol/B1: 2.96003	Sterimol/B2: 3.61485	Sterimol/B3: 3.65009
Sterimol/B4: 5.94941	Sterimol/L: 17.1132

Surface and Volume Properties
Accessible surface: 537.012	Positive charged surface: 401.67	Negative charged surface: 130.883	Volume: 289.25
Hydrophobic surface: 439.763	Hydrophilic surface: 97.249

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.