MMsINC Database Search


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MMsINC code: MMs00882207

Type: Neutral
Formula: C₁₇H₁₈FN₅

SMILES:

Fc1ccc(cc1)-c1n2N=C(N3CCC(CC3)C)C=Cc2nn1

InChI:

InChI=1/C17H18FN5/c1-12-8-10-22(11-9-12)16-7-6-15-19-20-17(23(15)21-16)13-2-4-14(18)5-3-13/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6736 kcal/mol

Physical Properties
Molecular Weight: 311.364 g/mol	logS: -4.86071	SlogP: 3.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0367956	Sterimol/B1: 2.52175	Sterimol/B2: 3.29776	Sterimol/B3: 4.20872
Sterimol/B4: 8.04897	Sterimol/L: 15.5125

Surface and Volume Properties
Accessible surface: 536.374	Positive charged surface: 321.376	Negative charged surface: 214.997	Volume: 293.875
Hydrophobic surface: 443.759	Hydrophilic surface: 92.615

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.