MMsINC Database Search


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MMsINC code: MMs02046037

Type: Neutral
Formula: C₁₇H₁₈FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3N2CC(CCC2)C)cc1

InChI:

InChI=1/C17H18FN5/c1-12-3-2-8-22(10-12)16-15-9-21-23(17(15)20-11-19-16)14-6-4-13(18)5-7-14/h4-7,9,11-12H,2-3,8,10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.377 kcal/mol

Physical Properties
Molecular Weight: 311.364 g/mol	logS: -4.5424	SlogP: 3.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0246328	Sterimol/B1: 2.86638	Sterimol/B2: 3.14654	Sterimol/B3: 3.55244
Sterimol/B4: 5.63696	Sterimol/L: 17.5473

Surface and Volume Properties
Accessible surface: 547.168	Positive charged surface: 372.244	Negative charged surface: 169.998	Volume: 291.75
Hydrophobic surface: 451.672	Hydrophilic surface: 95.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.