MMsINC Database Search


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MMsINC code: MMs01233050

Type: Neutral
Formula: C₁₉H₁₇FN₄

SMILES:

Fc1ccc(cc1)C=1Nc2n(ncn2)C(C=1)c1ccc(cc1)CC

InChI:

InChI=1/C19H17FN4/c1-2-13-3-5-15(6-4-13)18-11-17(14-7-9-16(20)10-8-14)23-19-21-12-22-24(18)19/h3-12,18H,2H2,1H3,(H,21,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4176 kcal/mol

Physical Properties
Molecular Weight: 320.371 g/mol	logS: -5.81572	SlogP: 4.13107	Reactive groups: 0

Topological Properties
Globularity: 0.113594	Sterimol/B1: 2.45382	Sterimol/B2: 3.77613	Sterimol/B3: 5.27121
Sterimol/B4: 7.67762	Sterimol/L: 16.1619

Surface and Volume Properties
Accessible surface: 572.789	Positive charged surface: 336.387	Negative charged surface: 236.402	Volume: 308.75
Hydrophobic surface: 444.366	Hydrophilic surface: 128.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.