MMsINC Database Search


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MMsINC code: MMs03054210

Type: Neutral
Formula: C₁₅H₁₇FN₄

SMILES:

Fc1ccc(cc1)Cc1nc(nc2NCCCCc12)N

InChI:

InChI=1/C15H17FN4/c16-11-6-4-10(5-7-11)9-13-12-3-1-2-8-18-14(12)20-15(17)19-13/h4-7H,1-3,8-9H2,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5639 kcal/mol

Physical Properties
Molecular Weight: 272.327 g/mol	logS: -3.55632	SlogP: 2.53684	Reactive groups: 0

Topological Properties
Globularity: 0.17524	Sterimol/B1: 3.09914	Sterimol/B2: 3.43065	Sterimol/B3: 3.97304
Sterimol/B4: 7.86017	Sterimol/L: 12.1663

Surface and Volume Properties
Accessible surface: 488.306	Positive charged surface: 336.288	Negative charged surface: 152.017	Volume: 258.75
Hydrophobic surface: 347.023	Hydrophilic surface: 141.283

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