MMsINC Database Search


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MMsINC code: MMs02110703

Type: Neutral
Formula: C₁₇H₁₅FN₄

SMILES:

Fc1ccccc1Cc1c(nc(nc1N)-c1ccccc1)N

InChI:

InChI=1/C17H15FN4/c18-14-9-5-4-8-12(14)10-13-15(19)21-17(22-16(13)20)11-6-2-1-3-7-11/h1-9H,10H2,(H4,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1824 kcal/mol

Physical Properties
Molecular Weight: 294.333 g/mol	logS: -5.13559	SlogP: 3.03787	Reactive groups: 0

Topological Properties
Globularity: 0.102831	Sterimol/B1: 3.42728	Sterimol/B2: 4.30786	Sterimol/B3: 4.54392
Sterimol/B4: 4.77705	Sterimol/L: 15.2495

Surface and Volume Properties
Accessible surface: 519.805	Positive charged surface: 311.655	Negative charged surface: 203.019	Volume: 278.25
Hydrophobic surface: 394.411	Hydrophilic surface: 125.394

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.