MMsINC Database Search


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MMsINC code: MMs00578028

Type: Neutral
Formula: C₁₄H₁₅FN₆

SMILES:

Fc1ccc(cc1)CNn1cnnc1-n1nc(cc1C)C

InChI:

InChI=1/C14H15FN6/c1-10-7-11(2)21(19-10)14-18-16-9-20(14)17-8-12-3-5-13(15)6-4-12/h3-7,9,17H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3329 kcal/mol

Physical Properties
Molecular Weight: 286.314 g/mol	logS: -3.01999	SlogP: 2.22984	Reactive groups: 0

Topological Properties
Globularity: 0.0704748	Sterimol/B1: 2.0395	Sterimol/B2: 3.6005	Sterimol/B3: 3.63982
Sterimol/B4: 8.86666	Sterimol/L: 14.7389

Surface and Volume Properties
Accessible surface: 530.088	Positive charged surface: 309.835	Negative charged surface: 220.253	Volume: 269.25
Hydrophobic surface: 464.958	Hydrophilic surface: 65.13

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.