MMsINC Database Search


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MMsINC code: MMs02069154

Type: Neutral
Formula: C₁₇H₁₈FN₅

SMILES:

Fc1cc(Nc2nc(nc(c2)C)-n2nc(cc2C)C)c(cc1)C

InChI:

InChI=1/C17H18FN5/c1-10-5-6-14(18)9-15(10)20-16-8-11(2)19-17(21-16)23-13(4)7-12(3)22-23/h5-9H,1-4H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0387 kcal/mol

Physical Properties
Molecular Weight: 311.364 g/mol	logS: -4.37059	SlogP: 3.77868	Reactive groups: 0

Topological Properties
Globularity: 0.0356538	Sterimol/B1: 2.23124	Sterimol/B2: 3.74279	Sterimol/B3: 5.65516
Sterimol/B4: 6.88919	Sterimol/L: 13.7839

Surface and Volume Properties
Accessible surface: 559.103	Positive charged surface: 349.074	Negative charged surface: 210.03	Volume: 298.25
Hydrophobic surface: 510.422	Hydrophilic surface: 48.681

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.